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

• ChemBase编号: 718868
• 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)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCSCCN(C(=O)c1c(C)cc([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-4-23-11-10-20(15-8-6-5-7-9-15)18(22)16-13(2)12-14(3)19-17(16)21/h12,15H,4-11H2,1-3H3,(H,19,21)
• InChIKey: AIWKHNKMRIBHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5346158
• LogD (pH = 7.4): 2.5345287
• Log P: 2.5346181
• 摩尔折射率: 98.7742 cm^3
• 极化性: 37.419266 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: 2.96
• LOG S: -4.18
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6