8-[4-(hydroxymethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 227471
• 分子式: C19H13NO6
• 平均质量: 351.30962
• 单一同位素质量: 351.07428714
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CO
• Canonical SMILES: OCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C
• InChI: InChI=1S/C19H13NO6/c1-9-19-11(10(7-21)6-20-9)2-14(26-19)13-4-18(22)25-15-5-17-16(3-12(13)15)23-8-24-17/h2-6,21H,7-8H2,1H3
• InChIKey: ZMUDQDKYBPLXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283381
• PubChem CID: 71754602

理论计算性质

• Acid pKa: 14.857881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0023936
• LogD (pH = 7.4): 1.0644085
• Log P: 1.0652641
• 摩尔折射率: 98.8373 cm^3
• 极化性: 35.481117 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds