1-[4-(aminomethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 846442
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(cc2)CN)CCN1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C13H19N5O2/c14-9-10-1-3-11(4-2-10)17-12(19)15-5-7-18-8-6-16-13(18)20/h1-4H,5-9,14H2,(H,16,20)(H2,15,17,19)
• InChIKey: IGDWRXDEMSOVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[4-(aminomethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[4-(aminomethyl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.326425
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -3.7940457
• LogD (pH = 7.4): -2.8327107
• Log P: -0.8090004
• 摩尔折射率: 76.8625 cm^3
• 极化性: 28.71672 Å^3
• 极化表面积: 99.49 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: 4
• Log P: -0.35
• LOG S: -2.23
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5