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

• ChemBase编号: 227428
• 分子式: C24H25Cl2N3O5
• 平均质量: 506.3784
• 单一同位素质量: 505.11712628
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCN(CC1)C)cnc2C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl.Cl
• InChI: InChI=1S/C24H23N3O5.2ClH/c1-14-24-16(15(11-25-14)12-27-5-3-26(2)4-6-27)7-19(32-24)18-9-23(28)31-20-10-22-21(8-17(18)20)29-13-30-22;;/h7-11H,3-6,12-13H2,1-2H3;2*1H
• InChIKey: GFINNZVSQNNNOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283338
• PubChem CID: 71754556

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0198745
• LogD (pH = 7.4): 0.7586116
• Log P: 1.6211302
• 摩尔折射率: 126.6142 cm^3
• 极化性: 46.368362 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 3
• 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