4-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperazin-2-one

• ChemBase编号: 219416
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(=O)NCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCNC(=O)C1)c(=O)o2
• InChI: InChI=1S/C23H28N2O6/c1-13-14(5-6-19(27)25-10-9-24-18(26)12-25)22(28)30-21-15-7-8-23(2,3)31-16(15)11-17(29-4)20(13)21/h11H,5-10,12H2,1-4H3,(H,24,26)
• InChIKey: ICXQPRLJZFZYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 4-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperazin-2-one

登记号

• PubChem SID: 164275326
• PubChem CID: 16409319

理论计算性质

• Acid pKa: 13.590553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2770677
• LogD (pH = 7.4): 1.2770677
• Log P: 1.2770679
• 摩尔折射率: 113.3992 cm^3
• 极化性: 43.776108 Å^3
• 极化表面积: 94.17 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