2-chloro-4-fluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 731765
• 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(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H13ClF2N2O2/c20-15-10-13(21)7-8-14(15)18(25)24-11-12-4-3-9-23-19(12)26-17-6-2-1-5-16(17)22/h1-10H,11H2,(H,24,25)
• InChIKey: FTBGNNOQBGZTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 2-chloro-4-fluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.297918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5385013
• LogD (pH = 7.4): 4.538555
• Log P: 4.538556
• 摩尔折射率: 94.2807 cm^3
• 极化性: 35.332096 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: 3.59
• LOG S: -5.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5