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

• ChemBase编号: 216884
• 分子式: C23H27NO7
• 平均质量: 429.46298
• 单一同位素质量: 429.17875221
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C23H27NO7/c1-23(2)12-17(26)22-16(25)10-15(11-20(22)31-23)30-13-21(27)24-8-7-14-5-6-18(28-3)19(9-14)29-4/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,24,27)
• InChIKey: GINXNJAUPLDVAU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272794
• PubChem CID: 16407057

理论计算性质

• Acid pKa: 9.876398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7899694
• LogD (pH = 7.4): 2.7885516
• Log P: 2.7899876
• 摩尔折射率: 113.6629 cm^3
• 极化性: 44.07233 Å^3
• 极化表面积: 103.32 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