N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyphenyl)acetamide

• ChemBase编号: 391733
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1c(O)cccc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C21H24N2O2/c1-4-18-14(3)17-10-13(2)9-16(21(17)23-18)12-22-20(25)11-15-7-5-6-8-19(15)24/h5-10,23-24H,4,11-12H2,1-3H3,(H,22,25)
• InChIKey: ABMXNIIJMDCWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyphenyl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyphenyl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.286184
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.296253
• LogD (pH = 7.4): 4.29075
• Log P: 4.296324
• 摩尔折射率: 101.5206 cm^3
• 极化性: 39.620995 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: 3.46
• LOG S: -4.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5