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

• ChemBase编号: 318643
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(n(c2c(C(=O)NCc3c(OC)cccc3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccccc1OC)CC)c1cccnc1
• InChI: InChI=1S/C26H27N5O4/c1-4-31-24-20(26(33)28-15-17-8-5-6-10-22(17)35-3)12-19(29-23(32)16-34-2)13-21(24)30-25(31)18-9-7-11-27-14-18/h5-14H,4,15-16H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: VOGYFYUPTZDMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.23
• LOG S: -5.41
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.3255093
• LogD (pH = 7.4): 2.351448
• Log P: 2.3517928
• 摩尔折射率: 143.9258 cm^3
• 极化性: 51.819256 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.370695
• 质子受体: 6
• 质子供体: 2