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

• ChemBase编号: 181736
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccccn1)C
• InChI: InChI=1S/C18H17NO3/c1-3-6-12-9-13-16(10-15(12)20)22-11(2)17(18(13)21)14-7-4-5-8-19-14/h4-5,7-10,20H,3,6H2,1-2H3
• InChIKey: FJAZHJWLZLBNNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237646
• PubChem CID: 5413051

理论计算性质

• Acid pKa: 6.6880436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7787592
• LogD (pH = 7.4): 3.0325227
• Log P: 3.8068123
• 摩尔折射率: 85.2545 cm^3
• 极化性: 32.263317 Å^3
• 极化表面积: 59.42 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