N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 217311
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc2c(OCCO2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H21NO7/c1-21(2)10-15(24)20-14(23)8-13(9-18(20)29-21)28-11-19(25)22-12-3-4-16-17(7-12)27-6-5-26-16/h3-4,7-9,23H,5-6,10-11H2,1-2H3,(H,22,25)
• InChIKey: XKJGLVHDXXSJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273221
• PubChem CID: 8016686

理论计算性质

• Acid pKa: 9.875582
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6228786
• LogD (pH = 7.4): 2.621458
• Log P: 2.6228967
• 摩尔折射率: 103.8847 cm^3
• 极化性: 39.68109 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 4
• 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