4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 205097
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(c(cc(=O)o1)CN1CCN(Cc3cc4c(OCO4)cc3)CC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C23H24N2O5/c1-15-19(26)4-3-18-17(11-22(27)30-23(15)18)13-25-8-6-24(7-9-25)12-16-2-5-20-21(10-16)29-14-28-20/h2-5,10-11,26H,6-9,12-14H2,1H3
• InChIKey: HKCKVTDFGSVSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164261007
• PubChem CID: 5575581

理论计算性质

• Acid pKa: 8.270606
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96944314
• LogD (pH = 7.4): 2.5210764
• Log P: 2.5912476
• 摩尔折射率: 112.7838 cm^3
• 极化性: 43.501575 Å^3
• 极化表面积: 71.47 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