4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoic acid

• ChemBase编号: 343357
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-22-16-4-2-3-5-17(16)23-15-11-19(12-15)10-13-6-8-14(9-7-13)18(20)21/h2-9,15H,10-12H2,1H3,(H,20,21)
• InChIKey: JBEONHPOXFKJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoic acid
• 别名: 4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6950767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62028754
• LogD (pH = 7.4): -0.103027776
• Log P: 0.63082916
• 摩尔折射率: 86.5735 cm^3
• 极化性: 33.6035 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6