N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 767890
• 分子式: C14H12F2N2O
• 平均质量: 262.2546864
• 单一同位素质量: 262.09176945
• SMILES: c1(c(c(F)ccc1)F)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cccc(c1F)F
• InChI: InChI=1S/C14H12F2N2O/c1-9(19)17-7-10-5-6-13(18-8-10)11-3-2-4-12(15)14(11)16/h2-6,8H,7H2,1H3,(H,17,19)
• InChIKey: PKFOQVUTERANMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(2,3-difluorophenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.979655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0172238
• LogD (pH = 7.4): 2.0186496
• Log P: 2.018668
• 摩尔折射率: 67.0153 cm^3
• 极化性: 26.4327 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.47
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3