2-({4-[2-methoxy-5-(propan-2-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}oxy)acetic acid

• ChemBase编号: 723628
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C1(c2cc(ccc2OC)C(C)C)c2c(NC(=O)C1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1ccc(cc1C1CC(=O)Nc2c1ccc(c2)OCC(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO5/c1-12(2)13-4-7-19(26-3)17(8-13)16-10-20(23)22-18-9-14(5-6-15(16)18)27-11-21(24)25/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: XFQCSUNCZYLKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-methoxy-5-(propan-2-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}oxy)acetic acid
• IUPAC传统名: {[4-(5-isopropyl-2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy}acetic acid
• 别名: {[4-(5-isopropyl-2-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.238772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1042986
• LogD (pH = 7.4): -0.09327593
• Log P: 3.3450918
• 摩尔折射率: 102.0313 cm^3
• 极化性: 38.75899 Å^3
• 极化表面积: 84.86 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: 2
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6