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

• ChemBase编号: 721692
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H24N2O2/c1-13-4-5-14(2)21-20(13)18(15(3)23-21)10-19(25)22-11-16-6-8-17(12-24)9-7-16/h4-9,23-24H,10-12H2,1-3H3,(H,22,25)
• InChIKey: HHEDBQOPBRGEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93835
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.310017
• LogD (pH = 7.4): 3.3100169
• Log P: 3.310017
• 摩尔折射率: 101.8316 cm^3
• 极化性: 39.631813 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: 2.48
• LOG S: -3.77
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5