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

• ChemBase编号: 766544
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(Nc1c(OCC(=C)C)cccc1)NC1CCOCC1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NC1CCOCC1
• InChI: InChI=1S/C16H22N2O3/c1-12(2)11-21-15-6-4-3-5-14(15)18-16(19)17-13-7-9-20-10-8-13/h3-6,13H,1,7-11H2,2H3,(H2,17,18,19)
• InChIKey: IGNJDBISEBLOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.969262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8792125
• LogD (pH = 7.4): 1.8792015
• Log P: 1.8792126
• 摩尔折射率: 82.8778 cm^3
• 极化性: 31.477373 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.47
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5