2-(3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 605037
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25NO3/c1-15-5-3-6-16(2)20(15)24-19-13-21(14-19)12-17-7-4-8-18(11-17)23-10-9-22/h3-8,11,19,22H,9-10,12-14H2,1-2H3
• InChIKey: MRXGLPOPYOPLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.581351
• LogD (pH = 7.4): 3.5739505
• Log P: 3.6260037
• 摩尔折射率: 95.692 cm^3
• 极化性: 37.273205 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: 2.97
• LOG S: -3.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7