N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 455564
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C24H26N4O/c1-15-9-10-16(2)24-23(15)20(17(3)27-24)13-22(29)26-14-19-7-5-6-8-21(19)28-12-11-25-18(28)4/h5-12,27H,13-14H2,1-4H3,(H,26,29)
• InChIKey: TVKRXRNGXUEEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.785055
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0119848
• LogD (pH = 7.4): 3.829999
• Log P: 3.963596
• 摩尔折射率: 127.4048 cm^3
• 极化性: 46.056995 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.16
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5