methyl 2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 198282
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-8-9-20-18(6)21(11-24(26)28-7)25(27)30-23(20)10-19/h8-10H,11-12H2,1-7H3
• InChIKey: LJACDNPYTOSEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetate

登记号

• PubChem SID: 164254192
• PubChem CID: 1752835

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8824344
• LogD (pH = 7.4): 5.8824344
• Log P: 5.8824344
• 摩尔折射率: 117.505 cm^3
• 极化性: 44.75478 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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