3-{[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 468175
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)CC(N(Cc2[nH]c3c(c(=O)c2)cc(cc3C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(=O)c2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O3S/c1-4-20(15-5-6-24(22,23)11-15)10-14-9-17(21)16-8-12(2)7-13(3)18(16)19-14/h7-9,15H,4-6,10-11H2,1-3H3,(H,19,21)
• InChIKey: PPBMNHCVDMHLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: 2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-6,8-dimethyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.454554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1766614
• LogD (pH = 7.4): 1.948914
• Log P: 1.9775736
• 摩尔折射率: 99.4903 cm^3
• 极化性: 37.465614 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.55
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4