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

• ChemBase编号: 831729
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(C)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C(C)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O/c1-12(2)20(24)22-11-14-4-9-18-17(10-14)13(3)19(23-18)15-5-7-16(21)8-6-15/h4-10,12,23H,11H2,1-3H3,(H,22,24)
• InChIKey: XPGXXSHKMLBPBP-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-methylpropanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methylpropanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.600624
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.4834948
• LogD (pH = 7.4): 4.4834948
• Log P: 4.4834948
• 摩尔折射率: 94.5344 cm^3
• 极化性: 38.33611 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.85
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4