1-ethyl-1-(oxan-4-yl)-3-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 777175
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(Nc1c(SCCC)cccc1)N(C1CCOCC1)CC
• Canonical SMILES: CCCSc1ccccc1NC(=O)N(C1CCOCC1)CC
• InChI: InChI=1S/C17H26N2O2S/c1-3-13-22-16-8-6-5-7-15(16)18-17(20)19(4-2)14-9-11-21-12-10-14/h5-8,14H,3-4,9-13H2,1-2H3,(H,18,20)
• InChIKey: AUSNEKSPCHXITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-(oxan-4-yl)-3-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 1-ethyl-1-(oxan-4-yl)-3-[2-(propylsulfanyl)phenyl]urea
• 别名: N-ethyl-N'-[2-(propylthio)phenyl]-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.432006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0465262
• LogD (pH = 7.4): 3.0465226
• Log P: 3.0465264
• 摩尔折射率: 94.6959 cm^3
• 极化性: 35.925667 Å^3
• 极化表面积: 41.57 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: 3.0
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6