3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 586507
• 分子式: C16H18N6O5
• 平均质量: 374.35132
• 单一同位素质量: 374.13386771
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N6O5/c1-10-14(20-27-19-10)26-7-6-17-15(24)18-11-4-3-5-12(8-11)22-13(23)9-21(2)16(22)25/h3-5,8H,6-7,9H2,1-2H3,(H2,17,18,24)
• InChIKey: AGYDNQXJTUAVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

Provided by Chembridge

• LOG S: -2.96
• 极化表面积: 129.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: -0.33

JChem

• 摩尔折射率: 94.8813 cm^3
• 极化性: 34.599255 Å^3
• 极化表面积: 129.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.782117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2583464
• LogD (pH = 7.4): -0.25834817
• Log P: -0.2583464