4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123678
• 分子式: C15H12N2O3S
• 平均质量: 300.33238
• 单一同位素质量: 300.05686325
• SMILES: c1(sc(nc1C)Oc1c2nc(ccc2ccc1)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)Oc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C15H12N2O3S/c1-8-6-7-10-4-3-5-11(12(10)16-8)20-15-17-9(2)13(21-15)14(18)19/h3-7H,1-2H3,(H,18,19)
• InChIKey: DTPCTTIKPGXUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-((2-methylquinolin-8-yl)oxy)thiazole-5-carboxylic acid

登记号

• PubChem SID: 162218031
• PubChem CID: 45492185

理论计算性质

• Acid pKa: 2.8451571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6254549
• LogD (pH = 7.4): -0.4388217
• Log P: 2.3303978
• 摩尔折射率: 77.1251 cm^3
• 极化性: 30.944101 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true