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

• ChemBase编号: 866193
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCC3CN(C(=O)C3)CC)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCC1CC(=O)N(C1)CC
• InChI: InChI=1S/C26H31N5O4/c1-3-30-15-19(11-24(30)33)14-27-26(34)20-12-21-25(22(13-20)29-23(32)16-35-2)31(17-28-21)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: AVVIAWMAMZGLEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0379058
• LogD (pH = 7.4): 1.122268
• Log P: 1.1235223
• 摩尔折射率: 134.4677 cm^3
• 极化性: 51.390575 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: -4.21
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8