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

• ChemBase编号: 220022
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1c(ccc(c1)C)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cc(C)ccc1OC)c(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-14-7-8-19(30-5)18(11-14)27-22(28)12-17-15(2)23-21(31-6)13-20-16(24(23)32-25(17)29)9-10-26(3,4)33-20/h7-8,11,13H,9-10,12H2,1-6H3,(H,27,28)
• InChIKey: LSMWDQFYYMDJMU-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-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxy-5-methylphenyl)acetamide

登记号

• PubChem SID: 164275932
• PubChem CID: 17571883

理论计算性质

• Acid pKa: 10.821768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.258948
• LogD (pH = 7.4): 4.2587857
• Log P: 4.2589498
• 摩尔折射率: 126.1298 cm^3
• 极化性: 47.90688 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