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

• ChemBase编号: 218158
• 分子式: C22H25NO7
• 平均质量: 415.4364
• 单一同位素质量: 415.16310215
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H25NO7/c1-22(2)10-16(25)21-15(24)8-14(9-19(21)30-22)29-12-20(26)23-11-13-5-6-17(27-3)18(7-13)28-4/h5-9,24H,10-12H2,1-4H3,(H,23,26)
• InChIKey: QVRDKKPGSPQUKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274068
• PubChem CID: 16408136

理论计算性质

• Acid pKa: 9.876321
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5013082
• LogD (pH = 7.4): 2.49989
• Log P: 2.5013263
• 摩尔折射率: 108.9079 cm^3
• 极化性: 42.23718 Å^3
• 极化表面积: 103.32 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