3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 214716
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H26N2O4/c1-17-16-31-23-15-24-22(14-21(17)23)18(2)20(26(30)32-24)8-9-25(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3
• InChIKey: FPACYIABRBTKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164270626
• PubChem CID: 4968105

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0947466
• LogD (pH = 7.4): 4.098348
• Log P: 4.0983944
• 摩尔折射率: 123.1016 cm^3
• 极化性: 47.78476 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 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