4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase编号: 324792
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1(C(=O)O)CCOCC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-11-4-5-15-14(10-11)16(12(2)13(3)20-15)17(22)21-19(18(23)24)6-8-25-9-7-19/h4-5,10H,6-9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: WMQKLPFPGUEXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(2,3,6-trimethylquinoline-4-amido)oxane-4-carboxylic acid
• 别名: 4-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5774112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3454299
• LogD (pH = 7.4): -1.2173758
• Log P: 1.353781
• 摩尔折射率: 93.2282 cm^3
• 极化性: 36.59644 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