1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 339861
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(=O)N(CCN1)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCN1CCNC1=O
• InChI: InChI=1S/C16H23N3O2/c1-13(2)12-21-15-5-3-4-14(10-15)11-17-6-8-19-9-7-18-16(19)20/h3-5,10,17H,1,6-9,11-12H2,2H3,(H,18,20)
• InChIKey: ITTQNCSGMYHVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one
• 别名: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.801883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6664975
• LogD (pH = 7.4): -0.11856869
• Log P: 1.3126789
• 摩尔折射率: 83.1086 cm^3
• 极化性: 32.31544 Å^3
• 极化表面积: 53.6 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: 2.04
• LOG S: -3.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8