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

• ChemBase编号: 624591
• 分子式: C19H13ClF2N2O2
• 平均质量: 374.7685264
• 单一同位素质量: 374.06336179
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(F)cccc1Cl
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H13ClF2N2O2/c20-13-6-3-8-15(22)17(13)18(25)24-11-12-5-4-10-23-19(12)26-16-9-2-1-7-14(16)21/h1-10H,11H2,(H,24,25)
• InChIKey: FZJZSLSVNAUGPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.963174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5385013
• LogD (pH = 7.4): 4.538545
• Log P: 4.538556
• 摩尔折射率: 94.2807 cm^3
• 极化性: 35.333252 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: 2.49
• LOG S: -4.06
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5