4-{[1-(2,6-dimethylquinoline-4-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase编号: 434655
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O4/c1-13-3-8-20-18(9-13)19(10-14(2)23-20)21(25)24-11-17(12-24)28-16-6-4-15(5-7-16)22(26)27/h3-10,17H,11-12H2,1-2H3,(H,26,27)
• InChIKey: FJXODJMMDUADQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,6-dimethylquinoline-4-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC传统名: 4-{[1-(2,6-dimethylquinoline-4-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.421137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0855691
• LogD (pH = 7.4): 0.3414208
• Log P: 2.969681
• 摩尔折射率: 103.9934 cm^3
• 极化性: 40.692146 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.13
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4