1-[2-(benzyloxy)ethyl]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 488210
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(c2cc(NC(=O)NCCOCc3ccccc3)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCCOCc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23-11-12-24(20(23)26)18-9-5-8-17(14-18)22-19(25)21-10-13-27-15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H2,21,22,25)
• InChIKey: ADGAHPNJKWRFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8226424
• LogD (pH = 7.4): 1.8226418
• Log P: 1.8226424
• 摩尔折射率: 104.6305 cm^3
• 极化性: 39.28403 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 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: -4.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7