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

• ChemBase编号: 220342
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(cc1)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C25H27NO6/c1-14-18(12-21(27)26-15-6-8-16(29-4)9-7-15)24(28)31-23-17-10-11-25(2,3)32-19(17)13-20(30-5)22(14)23/h6-9,13H,10-12H2,1-5H3,(H,26,27)
• InChIKey: XAKYWHKUYYLCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276252
• PubChem CID: 17572164

理论计算性质

• Acid pKa: 10.87977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7455268
• LogD (pH = 7.4): 3.7453847
• Log P: 3.7455285
• 摩尔折射率: 121.0886 cm^3
• 极化性: 46.14345 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 5
• 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