3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-chlorobenzoate

• ChemBase编号: 193685
• 分子式: C25H19ClO6
• 平均质量: 450.86776
• 单一同位素质量: 450.08701601
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(Cl)cccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H19ClO6/c1-14-23(15-8-11-20(29-2)22(12-15)30-3)24(27)18-10-9-16(13-21(18)31-14)32-25(28)17-6-4-5-7-19(17)26/h4-13H,1-3H3
• InChIKey: WASSXOUWQINIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-chlorobenzoate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 2-chlorobenzoate

登记号

• PubChem SID: 164249595
• PubChem CID: 1427210

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4897785
• LogD (pH = 7.4): 5.4897785
• Log P: 5.4897785
• 摩尔折射率: 121.0934 cm^3
• 极化性: 46.201084 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds