4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)-1λ6-thiane-1,1-dione

• ChemBase编号: 459390
• 分子式: C21H24N2O3S2
• 平均质量: 416.55686
• 单一同位素质量: 416.12283464
• SMILES: S1(=O)(=O)CCC(N(Cc2c(nc3c(c2)ccc(c3)OC)c2sccc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C1CCS(=O)(=O)CC1)C)c1cccs1
• InChI: InChI=1S/C21H24N2O3S2/c1-23(17-7-10-28(24,25)11-8-17)14-16-12-15-5-6-18(26-2)13-19(15)22-21(16)20-4-3-9-27-20/h3-6,9,12-13,17H,7-8,10-11,14H2,1-2H3
• InChIKey: XWOOXRZSALSWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)-1λ^6-thiane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-2H-thiopyran-4-yl){[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24152175
• LogD (pH = 7.4): 1.982593
• Log P: 2.564893
• 摩尔折射率: 112.4693 cm^3
• 极化性: 46.936966 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.77
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5