{4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 779560
• 分子式: C15H17F4NO4
• 平均质量: 351.2933928
• 单一同位素质量: 351.10937091
• SMILES: C(=O)(c1c(OC(C(F)F)(F)F)cccc1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C15H17F4NO4/c16-14(17)15(18,19)24-12-4-2-1-3-11(12)13(22)20-5-6-23-9-10(7-20)8-21/h1-4,10,14,21H,5-9H2
• InChIKey: QZPSGGHIMXIUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5732247
• LogD (pH = 7.4): 1.5732248
• Log P: 1.5732248
• 摩尔折射率: 76.4427 cm^3
• 极化性: 28.514053 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5