3-[2-(1H-imidazol-4-yl)ethyl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 842697
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C1(=O)N(c2cc(NC(=O)NCCc3nc[nH]c3)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N6O2/c1-21-7-8-22(16(21)24)14-4-2-3-12(9-14)20-15(23)18-6-5-13-10-17-11-19-13/h2-4,9-11H,5-8H2,1H3,(H,17,19)(H2,18,20,23)
• InChIKey: ZZVVBWCXHMGNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878972
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.71946084
• LogD (pH = 7.4): 0.017606866
• Log P: 0.06963253
• 摩尔折射率: 90.719 cm^3
• 极化性: 33.59838 Å^3
• 极化表面积: 93.36 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: 3
• Log P: 0.58
• LOG S: -2.09
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5