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

• ChemBase编号: 853466
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c12C(C(=O)NCCSCCC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCCSCCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C16H22N2O3S/c1-3-7-22-8-6-17-16(20)13-10-15(19)18-14-5-4-11(21-2)9-12(13)14/h4-5,9,13H,3,6-8,10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: BPKXFIZDALMLLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5663471
• LogD (pH = 7.4): 1.566347
• Log P: 1.5663471
• 摩尔折射率: 90.0556 cm^3
• 极化性: 34.165134 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: 1.38
• LOG S: -2.73
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7