3-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 745246
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O3/c20-19(21,22)13-5-1-6-14(10-13)28-18-12(4-2-9-24-18)11-25-17(27)16-15(26)7-3-8-23-16/h1-10,26H,11H2,(H,25,27)
• InChIKey: OVHYQDWGUSMERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5383534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.03758
• LogD (pH = 7.4): 3.8111663
• Log P: 4.0415688
• 摩尔折射率: 94.4688 cm^3
• 极化性: 34.892887 Å^3
• 极化表面积: 84.34 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: 3.02
• LOG S: -4.62
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5