2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(pyridin-2-yl)butyl]acetamide

• ChemBase编号: 734564
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCCc1ncccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCCc1ccccn1
• InChI: InChI=1S/C20H22FN3O/c1-14-17(16-9-6-10-18(21)20(16)24-14)13-19(25)23-12-5-3-8-15-7-2-4-11-22-15/h2,4,6-7,9-11,24H,3,5,8,12-13H2,1H3,(H,23,25)
• InChIKey: NLIOGDOXXNNVSZ-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-(pyridin-2-yl)butyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(pyridin-2-yl)butyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[4-(2-pyridinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.478906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.694655
• LogD (pH = 7.4): 3.020751
• Log P: 3.027268
• 摩尔折射率: 96.526 cm^3
• 极化性: 37.82316 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.35
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7