5-(2-methoxyacetamido)-N-methyl-N-(2-methylpropyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 326452
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(C(=O)N(CC(C)C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-17(2)14-27(3)24(30)20-12-19(26-22(29)15-31-4)13-21-23(20)28(16-25-21)11-10-18-8-6-5-7-9-18/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H,26,29)
• InChIKey: QMDCMCWDXBOMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.034261
• LogD (pH = 7.4): 3.1012495
• Log P: 3.1021988
• 摩尔折射率: 123.1652 cm^3
• 极化性: 47.22253 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7