2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 219929
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc3c(oc(=O)cc3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc3c(c1)ccc(=O)o3)c(=O)o2
• InChI: InChI=1S/C27H25NO7/c1-14-18(12-22(29)28-16-6-7-19-15(11-16)5-8-23(30)33-19)26(31)34-25-17-9-10-27(2,3)35-20(17)13-21(32-4)24(14)25/h5-8,11,13H,9-10,12H2,1-4H3,(H,28,29)
• InChIKey: YRECZZYYMOYJTA-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-oxo-2H-chromen-6-yl)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-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164275839
• PubChem CID: 17571796

理论计算性质

• Acid pKa: 10.877187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.713312
• LogD (pH = 7.4): 3.713169
• Log P: 3.7133136
• 摩尔折射率: 130.116 cm^3
• 极化性: 49.013397 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 4
• 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