6-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-2,5-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 220009
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H28N2O5/c1-17-20-14-22-24(33-18(2)26(22)19-6-4-3-5-7-19)16-23(20)34-27(32)21(17)15-25(31)29-10-8-28(9-11-29)12-13-30/h3-7,14,16,30H,8-13,15H2,1-2H3
• InChIKey: IXRSLPZUEDMAMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275919
• PubChem CID: 17571871

理论计算性质

• Acid pKa: 14.661322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9775717
• LogD (pH = 7.4): 2.2828884
• Log P: 2.4059687
• 摩尔折射率: 129.5391 cm^3
• 极化性: 51.99561 Å^3
• 极化表面积: 83.22 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