3-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 714159
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: S1(=O)(=O)CC(CNc2nc3c(c(c2)C)ccc(c3)SC)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O2S2/c1-11-7-16(17-9-12-5-6-22(19,20)10-12)18-15-8-13(21-2)3-4-14(11)15/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,17,18)
• InChIKey: NEFISRCYDACECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-methyl-7-(methylthio)quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.329404
• LogD (pH = 7.4): 2.1962888
• Log P: 2.2374067
• 摩尔折射率: 94.2349 cm^3
• 极化性: 37.37382 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4