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

• ChemBase编号: 659067
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)Cc1c(C)[nH]c2c1cccc2F)C)c1cccnc1
• InChI: InChI=1S/C20H22FN3O/c1-4-18(14-7-6-10-22-12-14)24(3)19(25)11-16-13(2)23-20-15(16)8-5-9-17(20)21/h5-10,12,18,23H,4,11H2,1-3H3
• InChIKey: SGDYUWXQGIGZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0697112
• LogD (pH = 7.4): 3.1373737
• Log P: 3.138327
• 摩尔折射率: 96.8323 cm^3
• 极化性: 37.896053 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.59
• LOG S: -2.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5