5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 322919
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(n(c2c(C(=O)NCc3nc(ccc3)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C26H27N5O3/c1-5-31-24-22(26(33)27-15-19-10-6-8-16(2)28-19)13-20(29-17(3)32)14-23(24)30-25(31)18-9-7-11-21(12-18)34-4/h6-14H,5,15H2,1-4H3,(H,27,33)(H,29,32)
• InChIKey: JMEKUFWYAPESED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.537242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6324525
• LogD (pH = 7.4): 2.7372944
• Log P: 2.7387564
• 摩尔折射率: 141.5417 cm^3
• 极化性: 51.05106 Å^3

Provided by Chembridge

• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.81