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

• ChemBase编号: 217403
• 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)NCc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H21NO7/c1-21(2)8-15(24)20-14(23)6-13(7-18(20)29-21)26-10-19(25)22-9-12-3-4-16-17(5-12)28-11-27-16/h3-7,23H,8-11H2,1-2H3,(H,22,25)
• InChIKey: MYMAOAJLLJMTCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273313
• PubChem CID: 8016743

理论计算性质

• Acid pKa: 9.876283
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4398842
• LogD (pH = 7.4): 2.4384658
• Log P: 2.4399023
• 摩尔折射率: 101.7484 cm^3
• 极化性: 39.68719 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 5
• 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