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

• ChemBase编号: 326719
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(n1cncc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H21FN4O/c1-14-18-11-16(12-25-22(28)15(2)27-10-9-24-13-27)7-8-20(18)26-21(14)17-5-3-4-6-19(17)23/h3-11,13,15,26H,12H2,1-2H3,(H,25,28)
• InChIKey: YJCAXSMIDODQDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65017
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0683236
• LogD (pH = 7.4): 3.5322714
• Log P: 3.5885177
• 摩尔折射率: 107.1773 cm^3
• 极化性: 42.881527 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.99
• LOG S: -5.35
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5