3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 754466
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H16N4O4/c1-8-5-10(21-15-8)9-3-2-4-16(9)12(19)7-17-11(18)6-14-13(17)20/h5,9H,2-4,6-7H2,1H3,(H,14,20)
• InChIKey: NFHTXKZZAXQWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.377133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.502202
• LogD (pH = 7.4): -1.5022426
• Log P: -1.5021973
• 摩尔折射率: 71.3778 cm^3
• 极化性: 27.006983 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.57
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3