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

• ChemBase编号: 385491
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H21NO3/c1-2-14-7-4-6-10-18(14)23-16-12-20(13-16)11-15-8-3-5-9-17(15)19(21)22/h3-10,16H,2,11-13H2,1H3,(H,21,22)
• InChIKey: DBBDYLXLDOREFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2462988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4479781
• LogD (pH = 7.4): 1.0231619
• Log P: 1.4517853
• 摩尔折射率: 89.7525 cm^3
• 极化性: 34.68847 Å^3
• 极化表面积: 49.77 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: 3.77
• LOG S: -4.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6