4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-6-ol

• ChemBase编号: 512352
• 分子式: C13H18FNO3
• 平均质量: 255.2853232
• 单一同位素质量: 255.12707166
• SMILES: N1(CC(O)COCC1)CCOc1ccc(F)cc1
• Canonical SMILES: OC1COCCN(C1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C13H18FNO3/c14-11-1-3-13(4-2-11)18-8-6-15-5-7-17-10-12(16)9-15/h1-4,12,16H,5-10H2
• InChIKey: DXLHEEIWDFBGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-6-ol
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91617835
• LogD (pH = 7.4): 0.74242836
• Log P: 1.1280856
• 摩尔折射率: 65.7937 cm^3
• 极化性: 25.706219 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.75
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4