6-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 452877
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c12C(C(=O)NCCSc3ccc(cc3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-13-3-6-15(7-4-13)26-10-9-21-20(24)17-12-19(23)22-18-8-5-14(25-2)11-16(17)18/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: DXOKSDHPCGGEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{2-[(4-methylphenyl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.187364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6820996
• LogD (pH = 7.4): 2.6820993
• Log P: 2.6820996
• 摩尔折射率: 105.7002 cm^3
• 极化性: 39.96934 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6