N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 753412
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H26N4O/c1-6-17(20-21-10-13(4)22-20)24-18(25)9-15-14(5)23-19-12(3)7-11(2)8-16(15)19/h7-8,10,17,23H,6,9H2,1-5H3,(H,21,22)(H,24,25)
• InChIKey: QTCOMOLMXMXUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.3509245
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6743047
• LogD (pH = 7.4): 3.238319
• Log P: 3.25472
• 摩尔折射率: 100.9069 cm^3
• 极化性: 39.42351 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5