3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 467774
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: S1(=O)(=O)CC(Nc2nc3c(c(c2)C)c(ccc3OC)OC)CC1
• Canonical SMILES: COc1ccc(c2c1nc(NC1CCS(=O)(=O)C1)cc2C)OC
• InChI: InChI=1S/C16H20N2O4S/c1-10-8-14(17-11-6-7-23(19,20)9-11)18-16-13(22-3)5-4-12(21-2)15(10)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: XFWWTAWWNCFPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-5,8-dimethoxy-4-methylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.925865
• LogD (pH = 7.4): 1.1720071
• Log P: 1.1762986
• 摩尔折射率: 89.0052 cm^3
• 极化性: 35.694195 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.57
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4