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

• ChemBase编号: 216474
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C26H27NO7/c1-26(2)11-10-17-19(34-26)14-20(32-15-21(28)27-12-6-9-22(29)30)24-18(13-23(31)33-25(17)24)16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: NLIDLOXLLAQKBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272384
• PubChem CID: 16406796

理论计算性质

• Acid pKa: 3.738406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2194984
• LogD (pH = 7.4): -0.30839157
• Log P: 2.9811985
• 摩尔折射率: 133.3378 cm^3
• 极化性: 47.850464 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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