3-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 216331
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C25H25NO7/c1-25(2)10-8-16-18(33-25)13-19(31-14-20(27)26-11-9-21(28)29)23-17(12-22(30)32-24(16)23)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: LETBSKWHDVYZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: 3-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164272241
• PubChem CID: 16406714

理论计算性质

• Acid pKa: 3.4887347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.69003505
• LogD (pH = 7.4): -0.68618184
• Log P: 2.6925373
• 摩尔折射率: 128.5828 cm^3
• 极化性: 46.016296 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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