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

• ChemBase编号: 653619
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: N1(CC(O)COCC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCOCC(C1)O
• InChI: InChI=1S/C15H23NO3/c1-2-13-5-3-4-6-15(13)19-10-8-16-7-9-18-12-14(17)11-16/h3-6,14,17H,2,7-12H2,1H3
• InChIKey: BEAMBRVUCNUGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18868287
• LogD (pH = 7.4): 1.5012436
• Log P: 1.9433737
• 摩尔折射率: 75.2195 cm^3
• 极化性: 29.610037 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.85
• LOG S: -2.56
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5