N-[2-(4-methoxyphenyl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214385
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-16-13-23(29)32-25-19-9-11-26(2,3)33-20(19)14-21(24(16)25)31-15-22(28)27-12-10-17-5-7-18(30-4)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3,(H,27,28)
• InChIKey: HDSRBJIQMZULOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164270295
• PubChem CID: 4869933

理论计算性质

• Acid pKa: 14.771797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6992004
• LogD (pH = 7.4): 3.6992004
• Log P: 3.6992004
• 摩尔折射率: 124.3589 cm^3
• 极化性: 47.992134 Å^3
• 极化表面积: 83.09 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