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编号: 530917
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1892085
• LogD (pH = 7.4): 2.1892135
• Log P: 2.1892135
• 摩尔折射率: 111.6171 cm^3
• 极化性: 38.295006 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3