3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 225912
• 分子式: C21H28N2O7S
• 平均质量: 452.52122
• 单一同位素质量: 452.16172225
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)COc3cc4c(C(=O)CC(O4)(C)C)c(c3)O)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCS(=O)(=O)C1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H28N2O7S/c1-21(2)11-17(25)20-16(24)9-15(10-18(20)30-21)29-12-19(26)23-6-4-22(5-7-23)14-3-8-31(27,28)13-14/h9-10,14,24H,3-8,11-13H2,1-2H3
• InChIKey: AZHXYFLWXFJXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione

登记号

• PubChem SID: 164281822
• PubChem CID: 71691920

理论计算性质

• Acid pKa: 9.876404
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.19985671
• LogD (pH = 7.4): -0.06048627
• Log P: -0.056925047
• 摩尔折射率: 112.8667 cm^3
• 极化性: 44.805927 Å^3
• 极化表面积: 113.45 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