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

• ChemBase编号: 496783
• 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)NCCn2c(ncc2)CC)ccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H22N6O3/c1-3-15-19-7-9-23(15)10-8-20-17(26)21-13-5-4-6-14(11-13)24-16(25)12-22(2)18(24)27/h4-7,9,11H,3,8,10,12H2,1-2H3,(H2,20,21,26)
• InChIKey: LDHXNCVPHADMMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.783668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47952068
• LogD (pH = 7.4): 0.31853437
• Log P: 0.5134585
• 摩尔折射率: 100.0616 cm^3
• 极化性: 37.297913 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6