N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 395250
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H20N2O2S/c1-12-10-15(19)13-6-4-5-7-14(13)18(12)11-16(20)17(2)8-9-21-3/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: BSLFLTRJPPHUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.982134
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.898696
• LogD (pH = 7.4): 1.898697
• Log P: 1.898697
• 摩尔折射率: 89.8987 cm^3
• 极化性: 33.22809 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.01
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5