4-(2,6-dimethylquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase编号: 762104
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC1(C(=O)O)CCOCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-11-3-4-15-13(9-11)14(10-12(2)19-15)16(21)20-18(17(22)23)5-7-24-8-6-18/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: MOYKVJOTPWNZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(2,6-dimethylquinoline-4-amido)oxane-4-carboxylic acid
• 别名: 4-{[(2,6-dimethyl-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9932175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22888075
• LogD (pH = 7.4): -1.7629857
• Log P: 0.93606186
• 摩尔折射率: 88.187 cm^3
• 极化性: 34.834644 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.09
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3