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

• ChemBase编号: 822295
• 分子式: C22H22N6O3S
• 平均质量: 450.51348
• 单一同位素质量: 450.14740959
• SMILES: n1(c(nc2c1c(C(=O)NC(c1nccs1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1nccs1)C)C)c1ccncc1
• InChI: InChI=1S/C22H22N6O3S/c1-13(22-24-8-9-32-22)25-21(30)16-10-15(26-18(29)12-31-3)11-17-19(16)28(2)20(27-17)14-4-6-23-7-5-14/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: RSTFQLFFZGLMEE-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-(1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.369688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.417779
• LogD (pH = 7.4): 1.452914
• Log P: 1.4533796
• 摩尔折射率: 131.7433 cm^3
• 极化性: 47.08975 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: -5.13
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6