N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 824285
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1cnccc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1cccnc1)F
• InChI: InChI=1S/C19H20FN3O/c1-3-17-12(2)16-9-15(20)8-14(19(16)23-17)11-22-18(24)7-13-5-4-6-21-10-13/h4-6,8-10,23H,3,7,11H2,1-2H3,(H,22,24)
• InChIKey: JPWMWBXPYHCWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.815095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.930455
• LogD (pH = 7.4): 3.0103502
• Log P: 3.0114973
• 摩尔折射率: 92.558 cm^3
• 极化性: 35.968132 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: 3.0
• LOG S: -5.01
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4