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

• ChemBase编号: 602190
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(Nc1cc(OCC(=C)C)ccc1)NCCCOC
• Canonical SMILES: COCCCNC(=O)Nc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C15H22N2O3/c1-12(2)11-20-14-7-4-6-13(10-14)17-15(18)16-8-5-9-19-3/h4,6-7,10H,1,5,8-9,11H2,2-3H3,(H2,16,17,18)
• InChIKey: RXPJBDRZFXUQBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9310107
• LogD (pH = 7.4): 1.93101
• Log P: 1.9310107
• 摩尔折射率: 80.3112 cm^3
• 极化性: 30.361721 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.72
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8