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

• ChemBase编号: 522763
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(O)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(O)C)C
• InChI: InChI=1S/C16H22N2O2/c1-5-14-10(3)13-7-9(2)6-12(15(13)18-14)8-17-16(20)11(4)19/h6-7,11,18-19H,5,8H2,1-4H3,(H,17,20)
• InChIKey: UHCFFBLUKZULAF-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-hydroxypropanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-hydroxypropanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.452582
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5170655
• LogD (pH = 7.4): 2.517065
• Log P: 2.5170655
• 摩尔折射率: 81.0139 cm^3
• 极化性: 31.859951 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: 2.73
• LOG S: -3.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4