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

• ChemBase编号: 776920
• 分子式: C19H14ClFN2O3
• 平均质量: 372.7774632
• 单一同位素质量: 372.06769822
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)O)Cl)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H14ClFN2O3/c20-14-10-12(7-8-16(14)24)18(25)23-11-13-4-3-9-22-19(13)26-17-6-2-1-5-15(17)21/h1-10,24H,11H2,(H,23,25)
• InChIKey: NPNKGKVJQHFWND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.967753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0778
• LogD (pH = 7.4): 3.5322177
• Log P: 4.092289
• 摩尔折射率: 96.0452 cm^3
• 极化性: 36.23842 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.39
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5