ethyl 4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 218034
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C28H28N2O6/c1-3-34-28(33)30-13-11-29(12-14-30)26(31)10-9-20-18(2)21-15-22-23(19-7-5-4-6-8-19)17-35-24(22)16-25(21)36-27(20)32/h4-8,15-17H,3,9-14H2,1-2H3
• InChIKey: SCWNXJPMLHNNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164273944
• PubChem CID: 16408017

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5440707
• LogD (pH = 7.4): 3.5440714
• Log P: 3.5440717
• 摩尔折射率: 133.3415 cm^3
• 极化性: 53.65993 Å^3
• 极化表面积: 89.29 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