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

• ChemBase编号: 215123
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-5-13(20(25)26)22-16(23)10-27-15-9-14-12(6-7-21(3,4)29-14)19-18(15)11(2)8-17(24)28-19/h8-9,13H,5-7,10H2,1-4H3,(H,22,23)(H,25,26)
• InChIKey: WVYRWOMIZDOVFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271033
• PubChem CID: 16405759

理论计算性质

• Acid pKa: 2.9862154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.062115718
• LogD (pH = 7.4): -1.0631994
• Log P: 2.4130073
• 摩尔折射率: 103.6306 cm^3
• 极化性: 40.1594 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