8-{4-[(4-ethylpiperazin-1-yl)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one dihydrochloride

• ChemBase编号: 227641
• 分子式: C25H27Cl2N3O5
• 平均质量: 520.40498
• 单一同位素质量: 519.13277634
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCN(CC1)CC)cnc2C.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl.Cl
• InChI: InChI=1S/C25H25N3O5.2ClH/c1-3-27-4-6-28(7-5-27)13-16-12-26-15(2)25-17(16)8-20(33-25)19-10-24(29)32-21-11-23-22(9-18(19)21)30-14-31-23;;/h8-12H,3-7,13-14H2,1-2H3;2*1H
• InChIKey: FVRCLKWITBPFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(4-ethylpiperazin-1-yl)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one dihydrochloride
• IUPAC传统名: 8-{4-[(4-ethylpiperazin-1-yl)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one dihydrochloride

登记号

• PubChem SID: 164283551
• PubChem CID: 71754765

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85838944
• LogD (pH = 7.4): 0.90560055
• Log P: 1.9779382
• 摩尔折射率: 131.3628 cm^3
• 极化性: 48.20866 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds