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

• ChemBase编号: 367327
• 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)NCCc1sccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cccs1)C)c1ccncc1
• InChI: InChI=1S/C23H23N5O3S/c1-28-21-18(23(30)25-10-7-17-4-3-11-32-17)12-16(26-20(29)14-31-2)13-19(21)27-22(28)15-5-8-24-9-6-15/h3-6,8-9,11-13H,7,10,14H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: HJBFEHIZMWKAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3184152
• LogD (pH = 7.4): 2.3537304
• Log P: 2.3541987
• 摩尔折射率: 134.4693 cm^3
• 极化性: 47.95397 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: 2.56
• LOG S: -5.8
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7