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

• ChemBase编号: 343949
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: C(=O)(c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C27H33N5O4/c1-18(2)32(15-21-9-10-24(33)29-21)27(35)20-13-22-26(23(14-20)30-25(34)16-36-3)31(17-28-22)12-11-19-7-5-4-6-8-19/h4-8,13-14,17-18,21H,9-12,15-16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: CRUMAAGVFUSERV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.523629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8577315
• LogD (pH = 7.4): 1.9387124
• Log P: 1.9399115
• 摩尔折射率: 138.5475 cm^3
• 极化性: 53.23015 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: 2.17
• LOG S: -3.48
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8