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

• ChemBase编号: 767094
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CO)C
• Canonical SMILES: OCC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C15H20N2O2/c1-4-13-10(3)12-6-9(2)5-11(15(12)17-13)7-16-14(19)8-18/h5-6,17-18H,4,7-8H2,1-3H3,(H,16,19)
• InChIKey: CWEMLYLODYUNFU-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-hydroxyacetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-hydroxyacetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.606586
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9483013
• LogD (pH = 7.4): 1.9483011
• Log P: 1.9483013
• 摩尔折射率: 76.52 cm^3
• 极化性: 30.01522 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: 2.39
• LOG S: -3.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4