1-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 387061
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCCCSc1ccccc1
• InChI: InChI=1S/C20H20N2O2S/c1-22-14-17(19(23)16-10-5-6-11-18(16)22)20(24)21-12-7-13-25-15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,24)
• InChIKey: USGGRSMHTJCYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-[3-(phenylsulfanyl)propyl]quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-[3-(phenylthio)propyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.175014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1759546
• LogD (pH = 7.4): 3.1759586
• Log P: 3.1759586
• 摩尔折射率: 103.8092 cm^3
• 极化性: 39.125175 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6