N-{[6-(2-chloro-4-fluorophenyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 460380
• 分子式: C14H12ClFN2O
• 平均质量: 278.7092832
• 单一同位素质量: 278.06221891
• SMILES: c1(c(cc(cc1)F)Cl)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C14H12ClFN2O/c1-9(19)17-7-10-2-5-14(18-8-10)12-4-3-11(16)6-13(12)15/h2-6,8H,7H2,1H3,(H,17,19)
• InChIKey: RTTOJQGGRZHTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(2-chloro-4-fluorophenyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(2-chloro-4-fluorophenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(2-chloro-4-fluorophenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.185762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.475707
• LogD (pH = 7.4): 2.4799562
• Log P: 2.4800107
• 摩尔折射率: 71.6037 cm^3
• 极化性: 28.643476 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: 2.18
• LOG S: -3.1
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3