2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 219512
• 分子式: C21H23NO7
• 平均质量: 401.40982
• 单一同位素质量: 401.14745208
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H23NO7/c1-25-14-7-5-12(9-17(14)27-3)11-22-18(23)10-16-13-6-8-15(26-2)20(28-4)19(13)21(24)29-16/h5-9,16H,10-11H2,1-4H3,(H,22,23)
• InChIKey: NROVRZJPDMGWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164275422
• PubChem CID: 16409414

理论计算性质

• Acid pKa: 14.236392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8132347
• LogD (pH = 7.4): 1.8132347
• Log P: 1.8132347
• 摩尔折射率: 104.2764 cm^3
• 极化性: 40.476906 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 8
• 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