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

• ChemBase编号: 360197
• 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)Cn1c(ncc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1ccnc1C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H21FN4O/c1-14-18-11-16(12-25-21(28)13-27-10-9-24-15(27)2)7-8-20(18)26-22(14)17-5-3-4-6-19(17)23/h3-11,26H,12-13H2,1-2H3,(H,25,28)
• InChIKey: UTBRCKIHQIRVOB-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-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.711721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1394787
• LogD (pH = 7.4): 2.9244056
• Log P: 3.1428182
• 摩尔折射率: 107.1241 cm^3
• 极化性: 42.802383 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: 3.43
• LOG S: -4.87
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5