3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 315830
• 分子式: C15H14ClFN2O
• 平均质量: 292.7358632
• 单一同位素质量: 292.07786898
• SMILES: c1(c(c(Cl)ccc1)F)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C15H14ClFN2O/c1-10-4-2-5-11(19-10)8-9-18-15(20)12-6-3-7-13(16)14(12)17/h2-7H,8-9H2,1H3,(H,18,20)
• InChIKey: JLMDEDAPIIEMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide
• 别名: 3-chloro-2-fluoro-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.925129
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5620432
• LogD (pH = 7.4): 2.7479742
• Log P: 2.7509642
• 摩尔折射率: 76.2787 cm^3
• 极化性: 28.89593 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.15
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4