2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide

• ChemBase编号: 219498
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CCc1occc1)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)CCc1ccco1
• InChI: InChI=1S/C20H21NO6/c1-11(5-6-14-4-3-7-26-14)21-18(24)10-15-12(2)19-16(23)8-13(22)9-17(19)27-20(15)25/h3-4,7-9,11,22-23H,5-6,10H2,1-2H3,(H,21,24)
• InChIKey: VXFONQUXTJKLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide

登记号

• PubChem SID: 164275408
• PubChem CID: 16409400

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1854362
• LogD (pH = 7.4): 1.8827093
• Log P: 2.1908517
• 摩尔折射率: 98.0671 cm^3
• 极化性: 37.51936 Å^3
• 极化表面积: 109.0 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

• 分类: Derivatives & analogs of Natural Compounds