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

• ChemBase编号: 219866
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(NC(=O)C)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)NC(=O)C)c(=O)o2
• InChI: InChI=1S/C26H28N2O6/c1-14-19(12-22(30)28-17-8-6-16(7-9-17)27-15(2)29)25(31)33-24-18-10-11-26(3,4)34-20(18)13-21(32-5)23(14)24/h6-9,13H,10-12H2,1-5H3,(H,27,29)(H,28,30)
• InChIKey: TVIHDHQEMWOGHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275776
• PubChem CID: 17571743

理论计算性质

• Acid pKa: 10.877026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1409085
• LogD (pH = 7.4): 3.1407654
• Log P: 3.1409101
• 摩尔折射率: 129.4884 cm^3
• 极化性: 48.515232 Å^3
• 极化表面积: 102.96 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