(4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 714010
• 分子式: C14H17F4NO2
• 平均质量: 307.2838928
• 单一同位素质量: 307.11954167
• SMILES: C(c1cc(CN2CC(COCC2)CO)cc(c1)F)(F)(F)F
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F4NO2/c15-13-4-10(3-12(5-13)14(16,17)18)6-19-1-2-21-9-11(7-19)8-20/h3-5,11,20H,1-2,6-9H2
• InChIKey: MNNCYZLTEIEOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[3-fluoro-5-(trifluoromethyl)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0627745
• LogD (pH = 7.4): 2.0316012
• Log P: 2.0803764
• 摩尔折射率: 70.715 cm^3
• 极化性: 26.247368 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.12
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4