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

• ChemBase编号: 363166
• 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)NC(c1sccc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1cccs1)C)C)c1ccncc1
• InChI: InChI=1S/C23H23N5O3S/c1-14(19-5-4-10-32-19)25-23(30)17-11-16(26-20(29)13-31-3)12-18-21(17)28(2)22(27-18)15-6-8-24-9-7-15/h4-12,14H,13H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: YBCHTUJNBAQMKE-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-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-N-[1-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-N-[1-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4466279
• LogD (pH = 7.4): 2.4816484
• Log P: 2.4821126
• 摩尔折射率: 134.0227 cm^3
• 极化性: 47.95349 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.58
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6