3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219460
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H32N2O6/c1-15-17(13-20(28)26-9-7-25(8-10-26)11-12-27)23(29)31-22-16-5-6-24(2,3)32-18(16)14-19(30-4)21(15)22/h14,27H,5-13H2,1-4H3
• InChIKey: YPDZAFNLLUGQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275370
• PubChem CID: 16409365

理论计算性质

• Acid pKa: 14.591528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16207203
• LogD (pH = 7.4): 1.1432446
• Log P: 1.266325
• 摩尔折射率: 120.3061 cm^3
• 极化性: 46.53077 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5
• 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