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

• ChemBase编号: 389635
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c(nc2c1c(C(=O)NC(Cc1cscc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cc1cscc1)C)C)c1ccncc1
• InChI: InChI=1S/C24H25N5O3S/c1-15(10-16-6-9-33-14-16)26-24(31)19-11-18(27-21(30)13-32-3)12-20-22(19)29(2)23(28-20)17-4-7-25-8-5-17/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: PXTQNTUDRJLTIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6026716
• LogD (pH = 7.4): 2.6378677
• Log P: 2.6383343
• 摩尔折射率: 138.9936 cm^3
• 极化性: 49.792637 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.87
• LOG S: -5.62
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7