1-{2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one

• ChemBase编号: 224673
• 分子式: C18H14N2O6
• 平均质量: 354.31356
• 单一同位素质量: 354.08518618
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N1C(=O)NCC1)cccc3
• Canonical SMILES: O=C(N1CCNC1=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C18H14N2O6/c21-12-7-10(25-9-15(22)20-6-5-19-18(20)24)8-14-16(12)17(23)11-3-1-2-4-13(11)26-14/h1-4,7-8,21H,5-6,9H2,(H,19,24)
• InChIKey: DEPOACJRWNBMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[(1-hydroxy-9-oxoxanthen-3-yl)oxy]acetyl}imidazolidin-2-one

登记号

• PubChem SID: 164280583
• PubChem CID: 52905191

理论计算性质

• Acid pKa: 9.520156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7502931
• LogD (pH = 7.4): 1.7470801
• Log P: 1.7503343
• 摩尔折射率: 89.2342 cm^3
• 极化性: 34.256237 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 3
• 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