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

• ChemBase编号: 522281
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c12C(C(=O)NCCSCC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCSCCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C15H20N2O3S/c1-3-21-7-6-16-15(19)12-9-14(18)17-13-5-4-10(20-2)8-11(12)13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: LLGNCYBZMQJKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0438247
• LogD (pH = 7.4): 1.0438246
• Log P: 1.0438247
• 摩尔折射率: 85.5316 cm^3
• 极化性: 32.32818 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: 0.85
• LOG S: -2.17
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6