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

• ChemBase编号: 219110
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H24N4O4/c1-15-14-31-20-13-21-19(12-18(15)20)16(2)17(23(30)32-21)4-5-22(29)27-8-10-28(11-9-27)24-25-6-3-7-26-24/h3,6-7,12-14H,4-5,8-11H2,1-2H3
• InChIKey: HZNGJWZMDOPHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275020
• PubChem CID: 16409028

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8515496
• LogD (pH = 7.4): 2.8536432
• Log P: 2.8536701
• 摩尔折射率: 119.7119 cm^3
• 极化性: 45.998917 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