4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 530917
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(oc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CC(=O)N(c2c(C1=O)cccc2)C)C
• InChI: InChI=1S/C21H18FN3O3/c1-13-17(23-20(28-13)14-7-9-15(22)10-8-14)11-25-12-19(26)24(2)18-6-4-3-5-16(18)21(25)27/h3-10H,11-12H2,1-2H3
• InChIKey: WGOKOZQUXJTDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1892085
• LogD (pH = 7.4): 2.1892135
• Log P: 2.1892135
• Molar Refractivity: 111.6171 cm^3
• Polarizability: 38.295006 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.67
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3