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

• ChemBase编号: 227935
• 分子式: C23H23ClN2O5
• 平均质量: 442.89212
• 单一同位素质量: 442.12954953
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNCC(C)C.Cl
• Canonical SMILES: CC(CNCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C)C.Cl
• InChI: InChI=1S/C23H22N2O5.ClH/c1-12(2)8-24-9-14-10-25-13(3)23-15(14)4-18(30-23)17-6-22(26)29-19-7-21-20(5-16(17)19)27-11-28-21;/h4-7,10,12,24H,8-9,11H2,1-3H3;1H
• InChIKey: QJYSRUFHZGLYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283845
• PubChem CID: 71755055

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57829225
• LogD (pH = 7.4): 0.22817491
• Log P: 2.6352658
• 摩尔折射率: 119.0136 cm^3
• 极化性: 43.72665 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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