{4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 707710
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)10-2-1-3-16-11(10)17-4-5-19-8-9(6-17)7-18/h1-3,9,18H,4-8H2
• InChIKey: PNSPSVREDLRADL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2079976
• LogD (pH = 7.4): 1.4762055
• Log P: 1.4811066
• 摩尔折射率: 64.5411 cm^3
• 极化性: 23.457363 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.43
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3