4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 374585
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H25NO4/c1-4-15-7-5-6-8-17(15)25-16-12-21(13-16)11-14-9-18(23-2)20(22)19(10-14)24-3/h5-10,16,22H,4,11-13H2,1-3H3
• InChIKey: VPVCWXUVMXMLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.322434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1547718
• LogD (pH = 7.4): 3.7632933
• Log P: 3.7860165
• 摩尔折射率: 97.4036 cm^3
• 极化性: 38.006996 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.96
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7