N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 494182
• 分子式: C24H19FN4O3
• 平均质量: 430.4310632
• 单一同位素质量: 430.14411871
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2nc(oc2cc1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C24H19FN4O3/c1-28-19-8-6-14(10-20(19)29(2)24(28)31)13-26-22(30)15-7-9-21-18(12-15)27-23(32-21)16-4-3-5-17(25)11-16/h3-12H,13H2,1-2H3,(H,26,30)
• InChIKey: FYBYLYVCAPIBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.548289
• LogD (pH = 7.4): 3.5482893
• Log P: 3.5482893
• 摩尔折射率: 126.7974 cm^3
• 极化性: 45.139103 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -7.41
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4