N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 424909
• 分子式: C18H15FN2O4
• 平均质量: 342.3211032
• 单一同位素质量: 342.10158519
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H15FN2O4/c19-14-5-1-2-6-15(14)25-18-12(4-3-9-20-18)10-21-17(23)16-8-7-13(11-22)24-16/h1-9,22H,10-11H2,(H,21,23)
• InChIKey: JCKSKGGNFLHAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.37838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.004653
• LogD (pH = 7.4): 2.0047064
• Log P: 2.0047076
• 摩尔折射率: 88.3438 cm^3
• 极化性: 33.09745 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6