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

• ChemBase编号: 859423
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(c1nc(cs1)C)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-13-12-33-24(25-13)14(2)26-23(31)16-10-18(27-15(3)30)21-19(11-16)28-22(29(21)4)17-8-6-7-9-20(17)32-5/h6-12,14H,1-5H3,(H,26,31)(H,27,30)
• InChIKey: KOFJIHFFYDPYCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8049335
• LogD (pH = 7.4): 2.8186905
• Log P: 2.8188725
• 摩尔折射率: 138.5015 cm^3
• 极化性: 49.718338 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.97
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5