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

• ChemBase编号: 216556
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC(C(=O)O)CCC)OC(CC1)(C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-6-7-15(21(26)27)24-18(25)11-29-17-10-16-14(8-9-23(4,5)31-16)20-19(17)12(2)13(3)22(28)30-20/h10,15H,6-9,11H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: ZUAVZPBNZGGECR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272466
• PubChem CID: 16406847

理论计算性质

• Acid pKa: 3.0736334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85810405
• LogD (pH = 7.4): -0.21204498
• Log P: 3.2531264
• 摩尔折射率: 112.5887 cm^3
• 极化性: 43.81992 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