N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 762537
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CCSCCN(C(=O)c1c[nH]c2c(c1=O)cc(cc2)C)C1CCCCC1
• InChI: InChI=1S/C21H28N2O2S/c1-3-26-12-11-23(16-7-5-4-6-8-16)21(25)18-14-22-19-10-9-15(2)13-17(19)20(18)24/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: SXNRVYMTUKNOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.046887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5344753
• LogD (pH = 7.4): 4.452191
• Log P: 4.5356736
• 摩尔折射率: 110.6877 cm^3
• 极化性: 41.631298 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6