5,5-dimethyl-3-(oxiran-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 120544
• 分子式: C8H12N2O3
• 平均质量: 184.19248
• 单一同位素质量: 184.08479225
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC1OC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1OC1)(C)C
• InChI: InChI=1S/C8H12N2O3/c1-8(2)6(11)10(7(12)9-8)3-5-4-13-5/h5H,3-4H2,1-2H3,(H,9,12)
• InChIKey: WVFDGJKWRVBJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(oxiran-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(oxiran-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-(oxiran-2-ylmethyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 162214897
• PubChem CID: 2771923

理论计算性质

• Acid pKa: 11.510993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38374808
• LogD (pH = 7.4): -0.3837809
• Log P: -0.38374767
• 摩尔折射率: 43.8947 cm^3
• 极化性: 17.236837 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true