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

• ChemBase编号: 561930
• 分子式: C22H22N6O3S
• 平均质量: 450.51348
• 单一同位素质量: 450.14740959
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(c1nccs1)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C22H22N6O3S/c1-13(22-24-7-8-32-22)25-21(30)15-9-16(26-18(29)12-31-3)19-17(10-15)27-20(28(19)2)14-5-4-6-23-11-14/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: MUYZCZPTELKTGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.536196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4239608
• LogD (pH = 7.4): 1.4529674
• Log P: 1.4533796
• 摩尔折射率: 131.7433 cm^3
• 极化性: 47.09156 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.41
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6