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

• ChemBase编号: 758027
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c12C(C(=O)NCCCSc3ccccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-25-14-8-9-18-16(12-14)17(13-19(23)22-18)20(24)21-10-5-11-26-15-6-3-2-4-7-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QQUCATANZYEACY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1885605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3845453
• LogD (pH = 7.4): 2.3845453
• Log P: 2.3845453
• 摩尔折射率: 105.3704 cm^3
• 极化性: 40.046986 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: 2.48
• LOG S: -4.02
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7