N-(2,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214404
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)OC
• InChI: InChI=1S/C25H27NO6/c1-14-17-10-15-8-9-25(2,3)32-21(15)13-22(17)31-24(28)18(14)12-23(27)26-19-11-16(29-4)6-7-20(19)30-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,26,27)
• InChIKey: AUFSXGLHELKNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270314
• PubChem CID: 4869953

理论计算性质

• Acid pKa: 10.883851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7455268
• LogD (pH = 7.4): 3.7453866
• Log P: 3.7455285
• 摩尔折射率: 121.0886 cm^3
• 极化性: 46.14158 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