3-[(1-hydroxycyclohexyl)methyl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 854957
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(Nc1ccc(OCC(=C)C)cc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-14(2)12-23-16-8-6-15(7-9-16)20-17(21)19-13-18(22)10-4-3-5-11-18/h6-9,22H,1,3-5,10-13H2,2H3,(H2,19,20,21)
• InChIKey: BJPJVMLHWWVVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-hydroxycyclohexyl)methyl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(1-hydroxycyclohexyl)methyl]-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.976755
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9509637
• LogD (pH = 7.4): 2.9509637
• Log P: 2.9509637
• 摩尔折射率: 91.5984 cm^3
• 极化性: 35.082706 Å^3
• 极化表面积: 70.59 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: 3.18
• LOG S: -4.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6