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

• ChemBase编号: 216221
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCC(=O)O
• InChI: InChI=1S/C21H25NO7/c1-11-12(2)20(26)28-19-13-5-7-21(3,4)29-14(13)9-15(18(11)19)27-10-16(23)22-8-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: VHQYFVSMJBGZFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272131
• PubChem CID: 8015926

理论计算性质

• Log P: 1.9542838
• 摩尔折射率: 103.6692 cm^3
• 极化性: 40.159145 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5029097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.034593374
• LogD (pH = 7.4): -1.4202306

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds