4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazin-2-one

• ChemBase编号: 220374
• 分子式: C25H22N2O5
• 平均质量: 430.45258
• 单一同位素质量: 430.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H22N2O5/c1-15-17(7-8-24(29)27-10-9-26-23(28)13-27)25(30)32-22-12-21-19(11-18(15)22)20(14-31-21)16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,28)
• InChIKey: NYSJRVZQLVQSDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276284
• PubChem CID: 17572190

理论计算性质

• Acid pKa: 13.604954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2171502
• LogD (pH = 7.4): 2.2171502
• Log P: 2.2171504
• 摩尔折射率: 117.4825 cm^3
• 极化性: 47.444817 Å^3
• 极化表面积: 88.85 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