1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea

• ChemBase编号: 565786
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C(=O)(Nc1c(nccc1)O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(Nc1cccnc1O)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3O2S/c19-14-13(8-4-9-16-14)18-15(20)17-10-5-11-21-12-6-2-1-3-7-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,16,19)(H2,17,18,20)
• InChIKey: LWXWXFKKAUEQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea
• IUPAC传统名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea
• 别名: N-[3-(cyclohexylthio)propyl]-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.458081
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7741725
• LogD (pH = 7.4): 2.7738843
• Log P: 2.7742574
• 摩尔折射率: 87.5818 cm^3
• 极化性: 33.12952 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.45
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6