(2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-hydroxypropanamide

• ChemBase编号: 488246
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@@H](O)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C([C@@H](O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O2/c1-11-16-9-13(10-21-19(24)12(2)23)3-8-17(16)22-18(11)14-4-6-15(20)7-5-14/h3-9,12,22-23H,10H2,1-2H3,(H,21,24)/t12-/m0/s1
• InChIKey: KHRYQFXBUXQRNH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-hydroxypropanamide
• IUPAC传统名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-hydroxypropanamide
• 别名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.42595
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.991489
• LogD (pH = 7.4): 2.9914885
• Log P: 2.991489
• 摩尔折射率: 91.5291 cm^3
• 极化性: 37.077587 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: 3.12
• LOG S: -4.24
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4