4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 193992
• 分子式: C23H24O4
• 平均质量: 364.43426
• 单一同位素质量: 364.16745925
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)c1ccccc1)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24O4/c1-4-5-9-18-14-21(24)27-20-13-15(2)12-19(22(18)20)26-16(3)23(25)17-10-7-6-8-11-17/h6-8,10-14,16H,4-5,9H2,1-3H3
• InChIKey: HRUVIWKVZXKBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164249902
• PubChem CID: 5147087

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 5.573197
• LogD (pH = 7.4): 5.573197
• Log P: 5.573197
• 摩尔折射率: 105.5336 cm^3
• 极化性: 40.675117 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 16.920029
• 质子受体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds