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

• ChemBase编号: 702152
• 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)NC(c1nccc(c1)C)CC)C
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H22FN3O/c1-4-17(18-10-12(2)8-9-22-18)24-19(25)11-15-13(3)23-20-14(15)6-5-7-16(20)21/h5-10,17,23H,4,11H2,1-3H3,(H,24,25)
• InChIKey: SXUCTMGPUWOOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-methyl-2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.086328
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.584567
• LogD (pH = 7.4): 3.6606631
• Log P: 3.6617334
• 摩尔折射率: 96.5297 cm^3
• 极化性: 37.817986 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: 2.64
• LOG S: -2.63
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5