6-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 381486
• 分子式: C14H19F3N2O3
• 平均质量: 320.3074696
• 单一同位素质量: 320.13477714
• SMILES: C(Oc1ccc(cc1)CNCC1(O)CNCCOC1)(F)(F)F
• Canonical SMILES: OC1(CNCc2ccc(cc2)OC(F)(F)F)CNCCOC1
• InChI: InChI=1S/C14H19F3N2O3/c15-14(16,17)22-12-3-1-11(2-4-12)7-19-9-13(20)8-18-5-6-21-10-13/h1-4,18-20H,5-10H2
• InChIKey: JETJOHDZTSTSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[4-(trifluoromethoxy)benzyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3065798
• LogD (pH = 7.4): -0.6462893
• Log P: 1.6732361
• 摩尔折射率: 70.0273 cm^3
• 极化性: 28.712646 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -1.04
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6