N-(furan-2-ylmethyl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 221198
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCc2occc2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C23H19NO6/c1-27-20-6-2-4-16-12-19(23(26)30-22(16)20)15-7-9-17(10-8-15)29-14-21(25)24-13-18-5-3-11-28-18/h2-12H,13-14H2,1H3,(H,24,25)
• InChIKey: MGLYYRQBSRXDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164277108
• PubChem CID: 42507340

理论计算性质

• Acid pKa: 12.269852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8155413
• LogD (pH = 7.4): 2.8155363
• Log P: 2.8155415
• 摩尔折射率: 108.7341 cm^3
• 极化性: 41.7626 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 7
• 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