Mrv1572004221604032D          

 22 24  0  0  0  0            999 V2000
    1.6490   -1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008254

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=NOC(C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3

> <INCHI_KEY>
MWKVXOJATACCCH-UHFFFAOYSA-N

> <FORMULA>
C18H17NO3

> <MOLECULAR_WEIGHT>
295.338

> <EXACT_MASS>
295.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.507783075781067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.421453977999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6704507518687638

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
82.9377

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoxadifen-ethyl

> <CAS>
163520-33-0

> <SYNONYMS>
3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester; ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

$$$$