N-cyclohexyl-1-ethyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 412015
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)cc(=O)n(cc1)CC
• Canonical SMILES: CCSCCN(C(=O)c1ccn(c(=O)c1)CC)C1CCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-3-19-11-10-15(14-17(19)21)18(22)20(12-13-23-4-2)16-8-6-5-7-9-16/h10-11,14,16H,3-9,12-13H2,1-2H3
• InChIKey: RQUQTZGLPJXCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-ethyl-N-[2-(ethylsulfanyl)ethyl]-2-oxopyridine-4-carboxamide
• 别名: N-cyclohexyl-1-ethyl-N-[2-(ethylthio)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.517477
• LogD (pH = 7.4): 2.517479
• Log P: 2.517479
• 摩尔折射率: 98.2433 cm^3
• 极化性: 37.419266 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7