N-[4-(furan-2-yl)butan-2-yl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 219403
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(CCc1occc1)C)(C)C
• Canonical SMILES: CC(NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)CCc1ccco1
• InChI: InChI=1S/C21H25NO6/c1-13(6-7-14-5-4-8-26-14)22-19(25)12-27-15-9-16(23)20-17(24)11-21(2,3)28-18(20)10-15/h4-5,8-10,13,23H,6-7,11-12H2,1-3H3,(H,22,25)
• InChIKey: UBWKFCZJSUOTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275313
• PubChem CID: 16409306

理论计算性质

• Acid pKa: 9.87639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8707948
• LogD (pH = 7.4): 2.869377
• Log P: 2.870813
• 摩尔折射率: 102.3012 cm^3
• 极化性: 39.586254 Å^3
• 极化表面积: 98.0 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