7-hydroxy-2-methyl-3-(4-propylphenoxy)-4H-chromen-4-one

• ChemBase编号: 183502
• 分子式: C19H18O4
• 平均质量: 310.34382
• 单一同位素质量: 310.12050906
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C19H18O4/c1-3-4-13-5-8-15(9-6-13)23-19-12(2)22-17-11-14(20)7-10-16(17)18(19)21/h5-11,20H,3-4H2,1-2H3
• InChIKey: XPKQXCWPFBEWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-methyl-3-(4-propylphenoxy)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2-methyl-3-(4-propylphenoxy)chromen-4-one
• 别名: 7-Hydroxy-2-methyl-3-(4-propyl-phenoxy)-chromen-4-one

登记号

• MDL号: MFCD00704186
• PubChem SID: 164239412
• PubChem CID: 5663633

理论计算性质

• Acid pKa: 6.3242474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.467385
• LogD (pH = 7.4): 3.4521556
• Log P: 4.527575
• 摩尔折射率: 89.5586 cm^3
• 极化性: 33.7634 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds