6-(dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-4-carboxylic acid

• ChemBase编号: 761173
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(c2cc3c(C(=O)O)cc(nc3cc2)C)c(onc1C)C
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)O)c1c(C)noc1C
• InChI: InChI=1S/C16H14N2O3/c1-8-6-13(16(19)20)12-7-11(4-5-14(12)17-8)15-9(2)18-21-10(15)3/h4-7H,1-3H3,(H,19,20)
• InChIKey: ASNWUTCTWUKFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-4-carboxylic acid
• IUPAC传统名: 6-(dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-4-carboxylic acid
• 别名: 6-(3,5-dimethylisoxazol-4-yl)-2-methylquinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6064458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3351538
• LogD (pH = 7.4): -1.0916377
• Log P: 2.041358
• 摩尔折射率: 78.1464 cm^3
• 极化性: 31.50022 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.38
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 2