4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase编号: 325977
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(C(=O)O)CCOCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C17H20N2O6/c1-24-10-2-3-13-11(8-10)12(9-14(20)18-13)15(21)19-17(16(22)23)4-6-25-7-5-17/h2-3,8,12H,4-7,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: ISGADWMYTKVRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-amido)oxane-4-carboxylic acid
• 别名: 4-{[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3025875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5146592
• LogD (pH = 7.4): -3.7598112
• Log P: -0.3342579
• 摩尔折射率: 88.2078 cm^3
• 极化性: 33.545998 Å^3
• 极化表面积: 113.96 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: 6
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.7
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 4