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

• ChemBase编号: 227689
• 分子式: C23H20N2O6
• 平均质量: 420.4147
• 单一同位素质量: 420.13213637
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCOCC1)cnc2C
• Canonical SMILES: O=c1oc2cc3OCOc3cc2c(c1)c1cc2c(o1)c(C)ncc2CN1CCOCC1
• InChI: InChI=1S/C23H20N2O6/c1-13-23-15(14(10-24-13)11-25-2-4-27-5-3-25)6-18(31-23)17-8-22(26)30-19-9-21-20(7-16(17)19)28-12-29-21/h6-10H,2-5,11-12H2,1H3
• InChIKey: DFCXFPBLRFALDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283599
• PubChem CID: 71754811

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6559094
• LogD (pH = 7.4): 1.5191675
• Log P: 1.5555103
• 摩尔折射率: 119.6386 cm^3
• 极化性: 43.70638 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 3
• 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