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

• ChemBase编号: 457255
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(O)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H21FN2O2/c1-3-18(24)20(25)22-11-13-4-9-17-16(10-13)12(2)19(23-17)14-5-7-15(21)8-6-14/h4-10,18,23-24H,3,11H2,1-2H3,(H,22,25)
• InChIKey: IRCHTUMHQHDNTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1613455
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5140111
• LogD (pH = 7.4): 3.5140104
• Log P: 3.5140111
• 摩尔折射率: 96.0531 cm^3
• 极化性: 38.922623 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: 3.65
• LOG S: -4.8
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5