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

• ChemBase编号: 504865
• 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)N(Cc1nc(sc1)C)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-14(30)25-19-10-16(24(31)28(3)12-17-13-33-15(2)26-17)11-20-22(19)29(4)23(27-20)18-8-6-7-9-21(18)32-5/h6-11,13H,12H2,1-5H3,(H,25,30)
• InChIKey: VITMLZHQRZYZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4593494
• LogD (pH = 7.4): 2.473596
• Log P: 2.4737844
• 摩尔折射率: 138.9043 cm^3
• 极化性: 49.717957 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.6
• LOG S: -6.28
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5