N-[2-(benzylsulfanyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 780544
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c12C(C(=O)NCCSCc3ccccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-25-15-7-8-18-16(11-15)17(12-19(23)22-18)20(24)21-9-10-26-13-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QEXLCKPASQYSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.191782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4114897
• LogD (pH = 7.4): 2.4114897
• Log P: 2.4114897
• 摩尔折射率: 105.3956 cm^3
• 极化性: 40.064095 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7