(5S)-5-methyl-3-(2-oxo-2H-chromen-7-yl)imidazolidine-2,4-dione

• ChemBase编号: 214295
• 分子式: C13H10N2O4
• 平均质量: 258.2295
• 单一同位素质量: 258.06405681
• SMILES: N1(C(=O)N[C@H](C1=O)C)c1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)N1C(=O)N[C@H](C1=O)C
• InChI: InChI=1S/C13H10N2O4/c1-7-12(17)15(13(18)14-7)9-4-2-8-3-5-11(16)19-10(8)6-9/h2-7H,1H3,(H,14,18)/t7-/m0/s1
• InChIKey: VZZWVJCAZYXZGW-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-methyl-3-(2-oxo-2H-chromen-7-yl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-methyl-3-(2-oxochromen-7-yl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164270205
• PubChem CID: 7096858

理论计算性质

• Acid pKa: 13.211796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81029207
• LogD (pH = 7.4): 0.8102914
• Log P: 0.81029207
• 摩尔折射率: 65.7049 cm^3
• 极化性: 24.809927 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds