3-(4-chlorophenyl)-6-ethyl-7-hydroxy-4H-chromen-4-one

• ChemBase编号: 188524
• 分子式: C17H13ClO3
• 平均质量: 300.73632
• 单一同位素质量: 300.05532196
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClO3/c1-2-10-7-13-16(8-15(10)19)21-9-14(17(13)20)11-3-5-12(18)6-4-11/h3-9,19H,2H2,1H3
• InChIKey: NKFUWFJYZVCCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-ethyl-7-hydroxy-4H-chromen-4-one
• IUPAC传统名: 3-(4-chlorophenyl)-6-ethyl-7-hydroxychromen-4-one

登记号

• PubChem SID: 164244434
• PubChem CID: 5399639

理论计算性质

• Acid pKa: 6.7355123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5716624
• LogD (pH = 7.4): 3.8596003
• Log P: 4.596038
• 摩尔折射率: 82.1681 cm^3
• 极化性: 31.344114 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 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