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

• ChemBase编号: 655737
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: S1(=O)(=O)CCN(Cc2c(nc3c(c2)ccc(c3)C)c2sccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCS(=O)(=O)CC1)c1cccs1
• InChI: InChI=1S/C19H20N2O2S2/c1-14-4-5-15-12-16(13-21-6-9-25(22,23)10-7-21)19(20-17(15)11-14)18-3-2-8-24-18/h2-5,8,11-12H,6-7,9-10,13H2,1H3
• InChIKey: DKJULBLZPNWWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxido-4-thiomorpholinyl)methyl]-7-methyl-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.051796
• LogD (pH = 7.4): 3.0562422
• Log P: 3.0562992
• 摩尔折射率: 100.8191 cm^3
• 极化性: 42.512966 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.03
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3