2-hydroxy-4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide

• ChemBase编号: 431714
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)O)C
• InChI: InChI=1S/C18H26N2O2/c1-10(2)6-16(21)18(22)19-9-14-7-11(3)8-15-12(4)13(5)20-17(14)15/h7-8,10,16,20-21H,6,9H2,1-5H3,(H,19,22)
• InChIKey: LQCRBISXCDSDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158774
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2486534
• LogD (pH = 7.4): 3.2486525
• Log P: 3.2486534
• 摩尔折射率: 90.1635 cm^3
• 极化性: 35.550552 Å^3
• 极化表面积: 65.12 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: 3.61
• LOG S: -4.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5