3-[(3-methyloxetan-3-yl)methyl]-1-(2-propylphenyl)urea

• ChemBase编号: 480319
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(Nc1c(CCC)cccc1)NCC1(COC1)C
• Canonical SMILES: CCCc1ccccc1NC(=O)NCC1(C)COC1
• InChI: InChI=1S/C15H22N2O2/c1-3-6-12-7-4-5-8-13(12)17-14(18)16-9-15(2)10-19-11-15/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,16,17,18)
• InChIKey: YEUNHZLNQQCCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2-propylphenyl)urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2-propylphenyl)urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-(2-propylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.687907
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7261107
• LogD (pH = 7.4): 2.7261105
• Log P: 2.7261107
• 摩尔折射率: 76.9192 cm^3
• 极化性: 29.11837 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.45
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5