N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxybenzamide

• ChemBase编号: 382587
• 分子式: C19H14F2N2O3
• 平均质量: 356.3228664
• 单一同位素质量: 356.09724876
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14F2N2O3/c20-15-8-7-13(10-16(15)21)26-19-12(4-3-9-22-19)11-23-18(25)14-5-1-2-6-17(14)24/h1-10,24H,11H2,(H,23,25)
• InChIKey: UELJCMOIRXEOTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.189887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2800016
• LogD (pH = 7.4): 4.2161603
• Log P: 4.2809463
• 摩尔折射率: 91.4568 cm^3
• 极化性: 34.035038 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: 3.84
• LOG S: -4.5
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5