2-(dimethyl-1,2-oxazol-4-yl)-5,8-dimethoxy-4-methylquinoline

• ChemBase编号: 666961
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c2nc3c(c(c2)C)c(ccc3OC)OC)c(onc1C)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)c1c(C)noc1C)OC
• InChI: InChI=1S/C17H18N2O3/c1-9-8-12(16-10(2)19-22-11(16)3)18-17-14(21-5)7-6-13(20-4)15(9)17/h6-8H,1-5H3
• InChIKey: KBPCFFQBONBTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-5,8-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-5,8-dimethoxy-4-methylquinoline
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-5,8-dimethoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0574124
• LogD (pH = 7.4): 3.0575304
• Log P: 3.0575318
• 摩尔折射率: 83.8943 cm^3
• 极化性: 34.227993 Å^3
• 极化表面积: 57.38 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: 0
• Log P: 3.29
• LOG S: -4.18
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3