2,3,5-trimethyl-6-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219618
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H26N4O4/c1-15-17(3)32-21-14-22-20(13-19(15)21)16(2)18(24(31)33-22)5-6-23(30)28-9-11-29(12-10-28)25-26-7-4-8-27-25/h4,7-8,13-14H,5-6,9-12H2,1-3H3
• InChIKey: JDRZPFIMODVVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275528
• PubChem CID: 16409513

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.051111
• LogD (pH = 7.4): 3.0532045
• Log P: 3.0532312
• 摩尔折射率: 124.8616 cm^3
• 极化性: 47.760757 Å^3
• 极化表面积: 88.77 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