N-[1-(4-hydroxyphenyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 326708
• 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)NC(c1ccc(cc1)O)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC(c1ccc(cc1)O)C
• InChI: InChI=1S/C21H24N2O2/c1-12-5-6-13(2)21-20(12)18(15(4)23-21)11-19(25)22-14(3)16-7-9-17(24)10-8-16/h5-10,14,23-24H,11H2,1-4H3,(H,22,25)
• InChIKey: XOGOGRQXVXIJIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4857
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.190332
• LogD (pH = 7.4): 4.1868467
• Log P: 4.1903763
• 摩尔折射率: 101.4154 cm^3
• 极化性: 39.621563 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 3.28
• LOG S: -3.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4