1,1-dimethyl 2-benzoyl-3-(3,4-dimethoxyphenyl)-2-ethylcyclopropane-1,1-dicarboxylate

• ChemBase编号: 192422
• 分子式: C24H26O7
• 平均质量: 426.45904
• 单一同位素质量: 426.16785317
• SMILES: C1(C(C1c1cc(c(cc1)OC)OC)(C(=O)c1ccccc1)CC)(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1(C(=O)OC)C(C1(CC)C(=O)c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H26O7/c1-6-23(20(25)15-10-8-7-9-11-15)19(24(23,21(26)30-4)22(27)31-5)16-12-13-17(28-2)18(14-16)29-3/h7-14,19H,6H2,1-5H3
• InChIKey: URTLBBWCDYSYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dimethyl 2-benzoyl-3-(3,4-dimethoxyphenyl)-2-ethylcyclopropane-1,1-dicarboxylate
• IUPAC传统名: 1,1-dimethyl 2-benzoyl-3-(3,4-dimethoxyphenyl)-2-ethylcyclopropane-1,1-dicarboxylate

登记号

• PubChem SID: 164248332
• PubChem CID: 632638

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6789925
• LogD (pH = 7.4): 3.6789925
• Log P: 3.6789925
• 摩尔折射率: 112.5283 cm^3
• 极化性: 44.257607 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 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