3-[(3-methyloxetan-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase编号: 434385
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(Nc1ccc(SCCC)cc1)NCC1(COC1)C
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCC1(C)COC1
• InChI: InChI=1S/C15H22N2O2S/c1-3-8-20-13-6-4-12(5-7-13)17-14(18)16-9-15(2)10-19-11-15/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
• InChIKey: BQSDQLJSLQVRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-[4-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.61856
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7273216
• LogD (pH = 7.4): 2.7273214
• Log P: 2.7273216
• 摩尔折射率: 84.7567 cm^3
• 极化性: 32.238766 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.66
• LOG S: -3.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6