1-ethyl-5-(2-methoxyacetamido)-N-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 330434
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(n(c2c(C(=O)N(Cc3ccc(cc3)C)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc(cc1)C)C)CC)c1cccnc1
• InChI: InChI=1S/C27H29N5O3/c1-5-32-25-22(27(34)31(3)16-19-10-8-18(2)9-11-19)13-21(29-24(33)17-35-4)14-23(25)30-26(32)20-7-6-12-28-15-20/h6-15H,5,16-17H2,1-4H3,(H,29,33)
• InChIKey: SWOBIUQIGDDDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2207255
• LogD (pH = 7.4): 3.2462227
• Log P: 3.2465615
• 摩尔折射率: 147.4005 cm^3
• 极化性: 52.91507 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6