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

• ChemBase编号: 828199
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC(c1nc(sc1)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-14(20-13-33-15(2)26-20)25-24(31)17-10-18(27-21(30)12-32-4)22-19(11-17)28-23(29(22)3)16-8-6-5-7-9-16/h5-11,13-14H,12H2,1-4H3,(H,25,31)(H,27,30)
• InChIKey: ARWBWLJXSBJRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7766309
• LogD (pH = 7.4): 2.8020577
• Log P: 2.8024223
• 摩尔折射率: 138.4917 cm^3
• 极化性: 49.728798 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: 3.37
• LOG S: -6.45
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6