3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 188012
• 分子式: C26H30O4
• 平均质量: 406.514
• 单一同位素质量: 406.21440944
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C26H30O4/c1-5-6-7-11-14-22-17(2)21-15-16-23(18(3)25(21)30-26(22)28)29-19(4)24(27)20-12-9-8-10-13-20/h8-10,12-13,15-16,19H,5-7,11,14H2,1-4H3
• InChIKey: OWDFCCXBJJHINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164243922
• PubChem CID: 3340683

理论计算性质

• Acid pKa: 16.94156
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.857885
• LogD (pH = 7.4): 6.857885
• Log P: 6.857885
• 摩尔折射率: 119.0927 cm^3
• 极化性: 46.20511 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds