N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 614211
• 分子式: C18H14F2N2O4
• 平均质量: 360.3115664
• 单一同位素质量: 360.09216338
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N2O4/c19-14-5-3-12(8-15(14)20)26-18-11(2-1-7-21-18)9-22-17(24)16-6-4-13(10-23)25-16/h1-8,23H,9-10H2,(H,22,24)
• InChIKey: LXXZXHWMAFFDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.378913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1473446
• LogD (pH = 7.4): 2.1474082
• Log P: 2.1474094
• 摩尔折射率: 88.5602 cm^3
• 极化性: 32.86469 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: 1.57
• LOG S: -3.17
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6