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

• ChemBase编号: 217286
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H25NO6/c1-22(2)12-18(25)21-17(24)10-16(11-19(21)29-22)28-13-20(26)23-9-8-14-4-6-15(27-3)7-5-14/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,23,26)
• InChIKey: HFMFAKFFMCRLRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273196
• PubChem CID: 8016663

理论计算性质

• Acid pKa: 9.876399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9476407
• LogD (pH = 7.4): 2.9462228
• Log P: 2.9476588
• 摩尔折射率: 107.1997 cm^3
• 极化性: 41.53283 Å^3
• 极化表面积: 94.09 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