N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 332623
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(=O)n(CC(=O)NCCCSC2CCCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3O2S/c19-14(12-18-10-4-8-17-15(18)20)16-9-5-11-21-13-6-2-1-3-7-13/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,16,19)
• InChIKey: JRMOZBRIAUBERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[3-(cyclohexylthio)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.512902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0719372
• LogD (pH = 7.4): 1.0719373
• Log P: 1.0719373
• 摩尔折射率: 85.7289 cm^3
• 极化性: 32.878757 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.44
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7