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

• ChemBase编号: 227633
• 分子式: C22H21ClN2O6
• 平均质量: 444.86494
• 单一同位素质量: 444.10881408
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNCCOC.Cl
• Canonical SMILES: COCCNCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl
• InChI: InChI=1S/C22H20N2O6.ClH/c1-12-22-14(13(10-24-12)9-23-3-4-26-2)5-17(30-22)16-7-21(25)29-18-8-20-19(6-15(16)18)27-11-28-20;/h5-8,10,23H,3-4,9,11H2,1-2H3;1H
• InChIKey: MKPNZURQJDHWQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283543
• PubChem CID: 71754756

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6793697
• LogD (pH = 7.4): -0.1803843
• Log P: 1.3439872
• 摩尔折射率: 116.3129 cm^3
• 极化性: 42.591385 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6
• 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