7-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 218203
• 分子式: C26H28N2O8
• 平均质量: 496.50912
• 单一同位素质量: 496.18456587
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1COc2c(O1)cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C26H28N2O8/c1-26(2)13-18(30)24-17(29)11-16(12-21(24)36-26)33-15-23(31)27-7-9-28(10-8-27)25(32)22-14-34-19-5-3-4-6-20(19)35-22/h3-6,11-12,22,29H,7-10,13-15H2,1-2H3
• InChIKey: DCJJJGVVZAXFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one

登记号

• PubChem SID: 164274113
• PubChem CID: 16408181

理论计算性质

• Acid pKa: 9.875699
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7895312
• LogD (pH = 7.4): 1.788111
• Log P: 1.7895494
• 摩尔折射率: 126.7885 cm^3
• 极化性: 49.408344 Å^3
• 极化表面积: 114.84 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