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

• ChemBase编号: 587212
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: c1(n(c2c(C(=O)NCc3nc(cs3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1scc(n1)C)CC)c1cccnc1
• InChI: InChI=1S/C23H24N6O3S/c1-4-29-21-17(23(31)25-11-20-26-14(2)13-33-20)8-16(27-19(30)12-32-3)9-18(21)28-22(29)15-6-5-7-24-10-15/h5-10,13H,4,11-12H2,1-3H3,(H,25,31)(H,27,30)
• InChIKey: KZIJQRVENURRFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.368584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3464104
• LogD (pH = 7.4): 1.3724474
• Log P: 1.3727936
• 摩尔折射率: 136.5895 cm^3
• 极化性: 48.847748 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.43
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6