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

• ChemBase编号: 777330
• 分子式: C23H20FN3O
• 平均质量: 373.4228032
• 单一同位素质量: 373.1590405
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1cnccc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1cccnc1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H20FN3O/c1-15-20-11-17(14-26-22(28)12-16-3-2-10-25-13-16)4-9-21(20)27-23(15)18-5-7-19(24)8-6-18/h2-11,13,27H,12,14H2,1H3,(H,26,28)
• InChIKey: SSAXIMKBZGJHCC-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.286592
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7755978
• LogD (pH = 7.4): 3.855493
• Log P: 3.85664
• 摩尔折射率: 107.898 cm^3
• 极化性: 43.341995 Å^3
• 极化表面积: 57.78 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: 3.09
• LOG S: -3.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5