3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 607233
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)cccc3C)c2sccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H20N2O2S2/c1-13-4-2-5-14-10-15(11-20-16-7-9-25(22,23)12-16)19(21-18(13)14)17-6-3-8-24-17/h2-6,8,10,16,20H,7,9,11-12H2,1H3
• InChIKey: HHLQUHQGMZEANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1326726
• LogD (pH = 7.4): 1.8511633
• Log P: 2.792978
• 摩尔折射率: 100.4736 cm^3
• 极化性: 42.51397 Å^3
• 极化表面积: 59.06 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: 2.39
• LOG S: -3.58
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4