N-[3-(cyclohexylsulfanyl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 411750
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCCCSC1CCCCC1)C
• InChI: InChI=1S/C18H28N2O2S/c1-13(2)16-10-9-15(18(22)20-16)17(21)19-11-6-12-23-14-7-4-3-5-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: SSPAVVCKZCPZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694688
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7103548
• LogD (pH = 7.4): 2.7101622
• Log P: 2.7103574
• 摩尔折射率: 98.6031 cm^3
• 极化性: 37.42003 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7