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

• ChemBase编号: 219584
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-16-19(14-22(28)27-13-11-17-8-6-5-7-9-17)25(29)31-24-18-10-12-26(2,3)32-20(18)15-21(30-4)23(16)24/h5-9,15H,10-14H2,1-4H3,(H,27,28)
• InChIKey: SNNIHOVNRFSSBT-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-phenylethyl)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-phenylethyl)acetamide

登记号

• PubChem SID: 164275494
• PubChem CID: 16409484

理论计算性质

• Acid pKa: 14.660936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8987658
• LogD (pH = 7.4): 3.8987658
• Log P: 3.8987658
• 摩尔折射率: 122.4346 cm^3
• 极化性: 47.305813 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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