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

• ChemBase编号: 732215
• 分子式: C19H15F3N2O4
• 平均质量: 392.3286096
• 单一同位素质量: 392.09839163
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O4/c20-19(21,22)13-4-1-5-14(9-13)28-18-12(3-2-8-23-18)10-24-17(26)16-7-6-15(11-25)27-16/h1-9,25H,10-11H2,(H,24,26)
• InChIKey: VHWKSWIUVDELFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7397888
• LogD (pH = 7.4): 2.739853
• Log P: 2.739854
• 摩尔折射率: 94.1011 cm^3
• 极化性: 34.57061 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.07
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6