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

• ChemBase编号: 211851
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCC(=O)O
• InChI: InChI=1S/C20H23NO7/c1-11-8-17(25)27-19-12-4-6-20(2,3)28-13(12)9-14(18(11)19)26-10-15(22)21-7-5-16(23)24/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: DJUKULJGSZMWTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267761
• PubChem CID: 4839256

理论计算性质

• Acid pKa: 3.5055847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42757148
• LogD (pH = 7.4): -1.8149767
• Log P: 1.5587333
• 摩尔折射率: 99.3121 cm^3
• 极化性: 38.33095 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds