7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 552517
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(Cc1cnccc1)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C26H27N5O3/c1-16(12-18-8-7-11-27-15-18)28-26(33)19-13-21(29-17(2)32)24-22(14-19)30-25(31(24)3)20-9-5-6-10-23(20)34-4/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: UUMZWABZIZGKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.76984
• LogD (pH = 7.4): 2.8728604
• Log P: 2.8743427
• 摩尔折射率: 141.8976 cm^3
• 极化性: 51.132713 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: 2.96
• LOG S: -6.31
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6