4-(2,6,8-trimethylquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase编号: 566204
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c12c(C(=O)NC3(C(=O)O)CCOCC3)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-11-8-12(2)16-14(9-11)15(10-13(3)20-16)17(22)21-19(18(23)24)4-6-25-7-5-19/h8-10H,4-7H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: PSWSGABYFAUPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6,8-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(2,6,8-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• 别名: 4-{[(2,6,8-trimethyl-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.035737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3549846
• LogD (pH = 7.4): -1.2162354
• Log P: 1.4956084
• 摩尔折射率: 93.2282 cm^3
• 极化性: 36.597168 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: 2.21
• LOG S: -3.58
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3