3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 472108
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N5O4/c23-13-9-18-17(25)22(13)10-14(24)21-8-4-7-12(21)16-19-15(20-26-16)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,18,25)
• InChIKey: CGAVKJPJUWVLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.679695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76821023
• LogD (pH = 7.4): 0.76818794
• Log P: 0.76821053
• 摩尔折射率: 100.8961 cm^3
• 极化性: 34.55719 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4