8-[(4-benzylpiperazin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 205982
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C22H22N2O4/c25-22-10-17(18-11-20-21(27-15-26-20)12-19(18)28-22)14-24-8-6-23(7-9-24)13-16-4-2-1-3-5-16/h1-5,10-12H,6-9,13-15H2
• InChIKey: WXPLAPMEBIXONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-benzylpiperazin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-[(4-benzylpiperazin-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 164261892
• PubChem CID: 1806382

理论计算性质

• Log P: 2.7055557
• 摩尔折射率: 105.7617 cm^3
• 极化性: 41.124477 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.107026055
• LogD (pH = 7.4): 1.8806734

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds