4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethylphenol

• ChemBase编号: 553625
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(cc(cc2C)O)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C19H23NO3/c1-13-7-15(21)8-14(2)19(13)12-20-10-18(11-20)23-17-6-4-5-16(9-17)22-3/h4-9,18,21H,10-12H2,1-3H3
• InChIKey: SFXPOYHJEXHZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethylphenol
• IUPAC传统名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethylphenol
• 别名: 4-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-3,5-dimethylphenol

理论计算性质

JChem

• Acid pKa: 9.73748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5343232
• LogD (pH = 7.4): 3.8740032
• Log P: 4.0125403
• 摩尔折射率: 91.3806 cm^3
• 极化性: 35.412796 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: 3.09
• LOG S: -2.54
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5