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

• ChemBase编号: 334512
• 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)Cc1ncccc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1ccccn1)F
• InChI: InChI=1S/C19H20FN3O/c1-3-17-12(2)16-9-14(20)8-13(19(16)23-17)11-22-18(24)10-15-6-4-5-7-21-15/h4-9,23H,3,10-11H2,1-2H3,(H,22,24)
• InChIKey: MCPLKKYBZUJFOS-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-2-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.796249
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3700986
• LogD (pH = 7.4): 3.396993
• Log P: 3.3973477
• 摩尔折射率: 92.186 cm^3
• 极化性: 35.96883 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: -5.2
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4