(1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol

• ChemBase编号: 430802
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: N1(Cc2c(OC(F)F)cccc2)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C15H21F2NO2/c16-15(17)20-14-8-4-3-6-12(14)10-18-9-5-1-2-7-13(18)11-19/h3-4,6,8,13,15,19H,1-2,5,7,9-11H2
• InChIKey: VTMSDEMRWZBRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol
• IUPAC传统名: (1-{[2-(difluoromethoxy)phenyl]methyl}azepan-2-yl)methanol
• 别名: {1-[2-(difluoromethoxy)benzyl]azepan-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.112077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73177683
• LogD (pH = 7.4): 2.505751
• Log P: 3.3483293
• 摩尔折射率: 73.7783 cm^3
• 极化性: 28.431013 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.02
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5