N-(1,1-dioxo-1λ6-thian-4-yl)-N,2,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 782732
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)C)CC1
• Canonical SMILES: CN(C(=O)c1cc(C)nc2c1ccc(c2C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H24N2O3S/c1-12-5-6-16-17(11-13(2)20-18(16)14(12)3)19(22)21(4)15-7-9-25(23,24)10-8-15/h5-6,11,15H,7-10H2,1-4H3
• InChIKey: DQTRPMNIEDNMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2,7,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,2,7,8-tetramethylquinoline-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,2,7,8-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4178846
• LogD (pH = 7.4): 1.4270313
• Log P: 1.4271492
• 摩尔折射率: 99.355 cm^3
• 极化性: 39.560417 Å^3
• 极化表面积: 67.34 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: 1.14
• LOG S: -2.8
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2