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

• ChemBase编号: 404514
• 分子式: C15H15N5O5
• 平均质量: 345.3101
• 单一同位素质量: 345.10731861
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCOc2nonc2C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N5O5/c1-9-14(19-25-18-9)24-7-6-16-13(22)10-2-4-11(5-3-10)20-8-12(21)17-15(20)23/h2-5H,6-8H2,1H3,(H,16,22)(H,17,21,23)
• InChIKey: MGNRRVLBCNBEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5356642
• LogD (pH = 7.4): -0.5447429
• Log P: -0.535547
• 摩尔折射率: 85.5233 cm^3
• 极化性: 31.43059 Å^3
• 极化表面积: 126.66 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: 7
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.71
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 6