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

• ChemBase编号: 416226
• 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)N(C(c1sccc1)C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1cccs1)C)C)C)c1ccncc1
• InChI: InChI=1S/C24H25N5O3S/c1-15(20-6-5-11-33-20)28(2)24(31)18-12-17(26-21(30)14-32-4)13-19-22(18)29(3)23(27-19)16-7-9-25-10-8-16/h5-13,15H,14H2,1-4H3,(H,26,30)
• InChIKey: NIGAYKKAVNSPAX-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-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N,3-dimethyl-2-(pyridin-4-yl)-N-[1-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N,1-dimethyl-2-(4-pyridinyl)-N-[1-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.671031
• LogD (pH = 7.4): 2.7053342
• Log P: 2.7057886
• 摩尔折射率: 138.9194 cm^3
• 极化性: 49.79359 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: 2.48
• LOG S: -5.35
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6