4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 850754
• 分子式: C12H13F3N2O4
• 平均质量: 306.2378296
• 单一同位素质量: 306.08274157
• SMILES: c1(C(=O)N2CC(O)COCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O4/c13-12(14,15)9-2-1-8(10(19)16-9)11(20)17-3-4-21-6-7(18)5-17/h1-2,7,18H,3-6H2,(H,16,19)
• InChIKey: LGOWQGVGBHXFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.640749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4092904
• LogD (pH = 7.4): 1.4068707
• Log P: 1.4093214
• 摩尔折射率: 65.706 cm^3
• 极化性: 24.183037 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.5
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2