6-[({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 632068
• 分子式: C14H18F4N2O2
• 平均质量: 322.2985328
• 单一同位素质量: 322.13044071
• SMILES: C(c1cc(c(cc1)F)CNCC1(O)CNCCOC1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1CNCC1(O)CNCCOC1)C(F)(F)F
• InChI: InChI=1S/C14H18F4N2O2/c15-12-2-1-11(14(16,17)18)5-10(12)6-20-8-13(21)7-19-3-4-22-9-13/h1-2,5,19-21H,3-4,6-9H2
• InChIKey: KMVYLRLWZJBUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[2-fluoro-5-(trifluoromethyl)benzyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2040865
• LogD (pH = 7.4): -0.70354944
• Log P: 1.2626749
• 摩尔折射率: 73.1471 cm^3
• 极化性: 27.768906 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 1.14
• LOG S: -1.15
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5