4-[2-(4-methylphenyl)quinoline-4-amido]oxane-4-carboxylic acid

• ChemBase编号: 580420
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)NC1(C(=O)O)CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C23H22N2O4/c1-15-6-8-16(9-7-15)20-14-18(17-4-2-3-5-19(17)24-20)21(26)25-23(22(27)28)10-12-29-13-11-23/h2-9,14H,10-13H2,1H3,(H,25,26)(H,27,28)
• InChIKey: DNIJSGPMQJHDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8141048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7114418
• LogD (pH = 7.4): 0.15426818
• Log P: 3.281879
• 摩尔折射率: 108.3597 cm^3
• 极化性: 44.021637 Å^3
• 极化表面积: 88.52 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: 2
• Log P: 3.11
• LOG S: -4.7
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4