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

• ChemBase编号: 616058
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](O)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)[C@@H](O)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-12-9-16(11-21-20(24)14(3)23)19-17(10-12)13(2)18(22-19)15-7-5-4-6-8-15/h4-10,14,22-23H,11H2,1-3H3,(H,21,24)/t14-/m0/s1
• InChIKey: ZDIQFZOPGCJQEQ-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448949
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3622084
• LogD (pH = 7.4): 3.362208
• Log P: 3.3622084
• 摩尔折射率: 96.3539 cm^3
• 极化性: 39.269768 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: 3.65
• LOG S: -4.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4