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

• ChemBase编号: 637280
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c12C(C(=O)NCCCSC3CCCCC3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H28N2O3S/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/h8-9,12,15,17H,2-7,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KQZGVBHGWJGNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5983765
• LogD (pH = 7.4): 2.5983765
• Log P: 2.5983765
• 摩尔折射率: 106.5578 cm^3
• 极化性: 40.795677 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: 2.67
• LOG S: -4.22
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7