5-(8-methoxy-2-methylquinolin-5-yl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 741199
• 分子式: C15H15NO3S
• 平均质量: 289.3495
• 单一同位素质量: 289.07726435
• SMILES: S1(=O)(=O)C(=CCC1)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)C1=CCCS1(=O)=O
• InChI: InChI=1S/C15H15NO3S/c1-10-5-6-12-11(14-4-3-9-20(14,17)18)7-8-13(19-2)15(12)16-10/h4-8H,3,9H2,1-2H3
• InChIKey: IRYAZUXIUGTZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2-methylquinolin-5-yl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)-4,5-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-(1,1-dioxido-4,5-dihydro-2-thienyl)-8-methoxy-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2966927
• LogD (pH = 7.4): 1.2969168
• Log P: 1.2969197
• 摩尔折射率: 78.4942 cm^3
• 极化性: 31.859236 Å^3
• 极化表面积: 56.26 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.96
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 2