3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methyl-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 705040
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N(Cc2n(ccn2)CC)C)ccc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C)C
• InChI: InChI=1S/C18H22N6O3/c1-4-23-9-8-19-15(23)11-21(2)17(26)20-13-6-5-7-14(10-13)24-16(25)12-22(3)18(24)27/h5-10H,4,11-12H2,1-3H3,(H,20,26)
• InChIKey: OUDZOIHXIALLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methyl-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N'-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.715525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26757962
• LogD (pH = 7.4): 0.24963138
• Log P: 0.26626065
• 摩尔折射率: 100.4899 cm^3
• 极化性: 37.293552 Å^3
• 极化表面积: 90.78 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 5