7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one

• ChemBase编号: 191594
• 分子式: C13H9NO4
• 平均质量: 243.21486
• 单一同位素质量: 243.05315777
• SMILES: c1(c(=O)c2c(oc1)c(c(cc2)O)C)c1nocc1
• Canonical SMILES: Oc1ccc2c(c1C)occ(c2=O)c1nocc1
• InChI: InChI=1S/C13H9NO4/c1-7-11(15)3-2-8-12(16)9(6-17-13(7)8)10-4-5-18-14-10/h2-6,15H,1H3
• InChIKey: LERQZPRYMUVNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one

登记号

• PubChem SID: 164247504
• PubChem CID: 5416974

理论计算性质

• Acid pKa: 6.885292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2804098
• LogD (pH = 7.4): 1.6764193
• Log P: 2.29782
• 摩尔折射率: 63.8323 cm^3
• 极化性: 23.67963 Å^3
• 极化表面积: 72.56 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: Rare Derivatives of Natural Compounds