3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate

• ChemBase编号: 223980
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)C(C)C)c2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)21(23)27-15-7-9-17-16(11-15)13(3)20(22(24)28-17)14-6-8-18(25-4)19(10-14)26-5/h6-12H,1-5H3
• InChIKey: LBZSKXDZGMITHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 2-methylpropanoate

登记号

• PubChem SID: 164279890
• PubChem CID: 7198809

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2862825
• LogD (pH = 7.4): 4.2862825
• Log P: 4.2862825
• 摩尔折射率: 103.5429 cm^3
• 极化性: 40.351273 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds