N-[3-(cyclohexylsulfanyl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 633471
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H24N2O2S/c22-18-13-16(15-9-4-5-10-17(15)21-18)19(23)20-11-6-12-24-14-7-2-1-3-8-14/h4-5,9-10,13-14H,1-3,6-8,11-12H2,(H,20,23)(H,21,22)
• InChIKey: JZDFOGZDOYHWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374844
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1049135
• LogD (pH = 7.4): 3.1049135
• Log P: 3.104914
• 摩尔折射率: 100.9472 cm^3
• 极化性: 38.100574 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6