5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 499580
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(CC(C1)Oc1cc(ccc1)CC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H23NO3/c1-3-14-5-4-6-16(9-14)23-17-12-20(13-17)11-15-7-8-19(22-2)18(21)10-15/h4-10,17,21H,3,11-13H2,1-2H3
• InChIKey: JZYCBSSWXOWERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[3-(3-ethylphenoxy)-1-azetidinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.851846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.318736
• LogD (pH = 7.4): 3.924887
• Log P: 3.9436877
• 摩尔折射率: 90.9404 cm^3
• 极化性: 35.49097 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.07
• LOG S: -3.1
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6