7-hydroxy-6-methyl-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase编号: 185108
• 分子式: C15H11NO3
• 平均质量: 253.25274
• 单一同位素质量: 253.07389322
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)O)c1ncccc1
• Canonical SMILES: Oc1cc2occ(c(=O)c2cc1C)c1ccccn1
• InChI: InChI=1S/C15H11NO3/c1-9-6-10-14(7-13(9)17)19-8-11(15(10)18)12-4-2-3-5-16-12/h2-8,17H,1H3
• InChIKey: IIQGQTOQIYSBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-3-(pyridin-2-yl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-6-methyl-3-(pyridin-2-yl)chromen-4-one

登记号

• PubChem SID: 164241018
• PubChem CID: 5420906

理论计算性质

• Acid pKa: 6.7673674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6918411
• LogD (pH = 7.4): 2.0041308
• Log P: 2.7156024
• 摩尔折射率: 70.2334 cm^3
• 极化性: 26.74231 Å^3
• 极化表面积: 59.42 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