1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(6-methylpyridin-3-yl)urea

• ChemBase编号: 603198
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)Nc1cnc(cc1)C
• Canonical SMILES: CCSCCN(C(=O)Nc1ccc(nc1)C)C1CCCCC1
• InChI: InChI=1S/C17H27N3OS/c1-3-22-12-11-20(16-7-5-4-6-8-16)17(21)19-15-10-9-14(2)18-13-15/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: RDRGBRHBTYYLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(6-methylpyridin-3-yl)urea
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.305187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9787347
• LogD (pH = 7.4): 3.081627
• Log P: 3.0831301
• 摩尔折射率: 94.7636 cm^3
• 极化性: 36.115654 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.93
• LOG S: -4.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6