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

• ChemBase编号: 441210
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: n1(c(nc2c1c(C(=O)NCc1ccc(cc1)OC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(cc1)OC)C)c1ccncc1
• InChI: InChI=1S/C25H25N5O4/c1-30-23-20(25(32)27-14-16-4-6-19(34-3)7-5-16)12-18(28-22(31)15-33-2)13-21(23)29-24(30)17-8-10-26-11-9-17/h4-13H,14-15H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: RYLAPLQTOPQMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9593655
• LogD (pH = 7.4): 1.9945189
• Log P: 1.9949849
• 摩尔折射率: 139.1772 cm^3
• 极化性: 49.97439 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.29
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6