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

• ChemBase编号: 377868
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(c(nc2c1c(C(=O)NC1(CC1)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1(CC1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O3/c1-31-23-20(25(33)30-26(10-11-26)18-6-4-3-5-7-18)14-19(28-22(32)16-34-2)15-21(23)29-24(31)17-8-12-27-13-9-17/h3-9,12-15H,10-11,16H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: YQRQNJNJIOEZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.13
• LOG S: -5.78
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 139.8148 cm^3
• 极化性: 50.414356 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.372096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5066025
• LogD (pH = 7.4): 2.5415266
• Log P: 2.5419893