N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 465995
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C23H26N4O/c1-13-8-14(2)23-19(9-13)18(15(3)25-23)11-22(28)24-12-17-6-7-21-20(10-17)26-16(4)27(21)5/h6-10,25H,11-12H2,1-5H3,(H,24,28)
• InChIKey: FOGVFPIICXAKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.78792
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0513432
• LogD (pH = 7.4): 3.6884124
• Log P: 3.7103658
• 摩尔折射率: 113.2636 cm^3
• 极化性: 45.055004 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.97
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4