2-chloro-6-fluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 369008
• 分子式: C20H16ClFN2O2
• 平均质量: 370.8046432
• 单一同位素质量: 370.08843366
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)c(F)cccc1Cl
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H16ClFN2O2/c1-13-6-2-3-10-17(13)26-20-14(7-5-11-23-20)12-24-19(25)18-15(21)8-4-9-16(18)22/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: VKVUMORWTXXXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 2-chloro-6-fluoro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.964162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.90921
• LogD (pH = 7.4): 4.909264
• Log P: 4.9092755
• 摩尔折射率: 99.1055 cm^3
• 极化性: 37.358463 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5