6-ethyl-N-[3-(methylsulfanyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 768349
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C12H18N2O2S/c1-3-10-7-9(8-11(15)14-10)12(16)13-5-4-6-17-2/h7-8H,3-6H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: CLROKZRXTCBFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[3-(methylsulfanyl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(methylsulfanyl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[3-(methylthio)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938051
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6014785
• LogD (pH = 7.4): 0.6013692
• Log P: 0.60148066
• 摩尔折射率: 72.9438 cm^3
• 极化性: 27.105259 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 0.48
• LOG S: -1.47
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6