N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 767425
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CC(=O)N(C1)CC)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O4/c1-3-30-15-19(11-24(30)33)14-27-26(34)21-12-20(29-23(32)16-35-2)13-22-25(21)31(17-28-22)10-9-18-7-5-4-6-8-18/h4-8,12-13,17,19H,3,9-11,14-16H2,1-2H3,(H,27,34)(H,29,32)
• InChIKey: HXRGJIOBIPFGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0531908
• LogD (pH = 7.4): 1.1225361
• Log P: 1.1235223
• 摩尔折射率: 134.4677 cm^3
• 极化性: 51.39084 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.02
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8