2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)pentanoic acid

• ChemBase编号: 219422
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(C(=O)O)CCC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7/c1-6-7-15(21(26)27)24-18(25)10-14-12(2)19-17(29-5)11-16-13(20(19)30-22(14)28)8-9-23(3,4)31-16/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: ZJAXMVXLOPUOOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275332
• PubChem CID: 16409325

理论计算性质

• Acid pKa: 3.2299936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.65039563
• LogD (pH = 7.4): -0.54054546
• Log P: 2.89947
• 摩尔折射率: 112.7705 cm^3
• 极化性: 43.82033 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