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

• ChemBase编号: 397372
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(C1)Oc1cc(ccc1)CC)OC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H23NO4/c1-3-14-5-4-6-16(9-14)25-17-12-21(13-17)11-15-7-8-19(24-2)18(10-15)20(22)23/h4-10,17H,3,11-13H2,1-2H3,(H,22,23)
• InChIKey: YYQCYBFVHXBDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.240625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4123563
• LogD (pH = 7.4): 0.69789386
• Log P: 1.436419
• 摩尔折射率: 96.2157 cm^3
• 极化性: 37.207172 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.57
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7