2-(2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 834657
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C20H23NO4/c1-2-15-7-3-6-10-19(15)25-17-12-21(13-17)11-16-8-4-5-9-18(16)24-14-20(22)23/h3-10,17H,2,11-14H2,1H3,(H,22,23)
• InChIKey: GZKCGBPCCIQYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3880208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1409806
• LogD (pH = 7.4): 0.43938163
• Log P: 1.1679581
• 摩尔折射率: 95.0441 cm^3
• 极化性: 37.23509 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.51
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8