4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 204083
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C23H24N2O5/c1-15-8-21-18(11-19(15)26)17(10-23(27)30-21)13-25-6-4-24(5-7-25)12-16-2-3-20-22(9-16)29-14-28-20/h2-3,8-11,26H,4-7,12-14H2,1H3
• InChIKey: VNHTWZJYWKBAKH-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}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164259993
• PubChem CID: 1767723

理论计算性质

• Acid pKa: 9.71335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0118432
• LogD (pH = 7.4): 2.607841
• Log P: 2.9154117
• 摩尔折射率: 112.7838 cm^3
• 极化性: 43.500206 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