2-(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 315528
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: OCCOc1ccccc1CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H23NO3/c1-15-6-2-4-8-18(15)23-17-13-20(14-17)12-16-7-3-5-9-19(16)22-11-10-21/h2-9,17,21H,10-14H2,1H3
• InChIKey: UBJDJOSQIOHCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2157087
• LogD (pH = 7.4): 3.076401
• Log P: 3.1125824
• 摩尔折射率: 90.6508 cm^3
• 极化性: 35.50701 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.62
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7