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

• ChemBase编号: 453315
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(F)cccc1Cl
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H16ClFN2O3/c1-26-16-9-2-3-10-17(16)27-20-13(6-5-11-23-20)12-24-19(25)18-14(21)7-4-8-15(18)22/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: BBVFFBAZVJEBQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.963379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2381263
• LogD (pH = 7.4): 4.2381716
• Log P: 4.238183
• 摩尔折射率: 100.5275 cm^3
• 极化性: 38.141106 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6