(2S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-hydroxy-3-phenylpropanamide

• ChemBase编号: 699638
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)[C@H](Cc1ccccc1)O)C)C
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N2O2/c1-13-14(2)22-18-9-8-16(10-17(13)18)12-21-20(24)19(23)11-15-6-4-3-5-7-15/h3-10,19,22-23H,11-12H2,1-2H3,(H,21,24)/t19-/m0/s1
• InChIKey: WYXYTZLVBCRAPP-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074963
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.137448
• LogD (pH = 7.4): 3.137447
• Log P: 3.137448
• 摩尔折射率: 96.0677 cm^3
• 极化性: 37.87276 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: 3.49
• LOG S: -4.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5