5-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 535364
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cscc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cscc1)C)C)c1ccncc1
• InChI: InChI=1S/C23H23N5O3S/c1-27(12-15-6-9-32-14-15)23(30)18-10-17(25-20(29)13-31-3)11-19-21(18)28(2)22(26-19)16-4-7-24-8-5-16/h4-11,14H,12-13H2,1-3H3,(H,25,29)
• InChIKey: XXTQQRXXHNVPLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1218736
• LogD (pH = 7.4): 2.1563177
• Log P: 2.1567743
• 摩尔折射率: 134.7165 cm^3
• 极化性: 47.950813 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6