2-(4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 546357
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: N1(Cc2ccc(cc2)OCCO)C(CO)CCCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCCCC1CO
• InChI: InChI=1S/C16H25NO3/c18-10-11-20-16-7-5-14(6-8-16)12-17-9-3-1-2-4-15(17)13-19/h5-8,15,18-19H,1-4,9-13H2
• InChIKey: IITXBPNPBNSPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.806076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5638642
• LogD (pH = 7.4): -0.08404665
• Log P: 1.7314692
• 摩尔折射率: 80.0617 cm^3
• 极化性: 31.45099 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.0
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6