3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 200576
• 分子式: C25H18O8
• 平均质量: 446.40562
• 单一同位素质量: 446.10016754
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-14-24(32-17-6-4-16(28-2)5-7-17)23(26)19-9-8-18(12-21(19)31-14)33-25(27)15-3-10-20-22(11-15)30-13-29-20/h3-12H,13H2,1-2H3
• InChIKey: ONQQKZPCMMNPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: 3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164256486
• PubChem CID: 1758218

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.555579
• LogD (pH = 7.4): 4.555579
• Log P: 4.555579
• 摩尔折射率: 117.3675 cm^3
• 极化性: 44.893536 Å^3
• 极化表面积: 89.52 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