2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 453912
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1ccc(n2c(ncc2)C)cc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H21FN4O/c1-14-19(18-4-3-5-20(23)22(18)26-14)12-21(28)25-13-16-6-8-17(9-7-16)27-11-10-24-15(27)2/h3-11,26H,12-13H2,1-2H3,(H,25,28)
• InChIKey: PKMYSNVFAXVGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.457277
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.127268
• LogD (pH = 7.4): 2.9452374
• Log P: 3.0794551
• 摩尔折射率: 117.5388 cm^3
• 极化性: 42.125088 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: 2.81
• LOG S: -4.34
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5