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

• ChemBase编号: 625958
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1ccc(n(c1=O)CC)C)C1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-4-20-15(3)11-12-17(18(20)22)19(23)21(13-14-24-5-2)16-9-7-6-8-10-16/h11-12,16H,4-10,13-14H2,1-3H3
• InChIKey: QIBMNHDWWMCGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-ethyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-cyclohexyl-1-ethyl-N-[2-(ethylthio)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8717396
• LogD (pH = 7.4): 2.8717408
• Log P: 2.8717408
• 摩尔折射率: 104.1375 cm^3
• 极化性: 39.260696 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: 3.25
• LOG S: -4.53
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7