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

• ChemBase编号: 487237
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CCSCCN(C(=O)c1ccc([nH]c1=O)C(C)C)C1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-4-24-13-12-21(15-8-6-5-7-9-15)19(23)16-10-11-17(14(2)3)20-18(16)22/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,20,22)
• InChIKey: MYEDJTQWZSWNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1787488
• LogD (pH = 7.4): 3.1785564
• Log P: 3.1787522
• 摩尔折射率: 103.4878 cm^3
• 极化性: 39.260696 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 7