4-[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: 214869
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCC(=O)O
• InChI: InChI=1S/C21H25NO7/c1-12-9-18(26)28-20-13-6-7-21(2,3)29-14(13)10-15(19(12)20)27-11-16(23)22-8-4-5-17(24)25/h9-10H,4-8,11H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: DSXXOYYBMYKRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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: 4-[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: 164270779
• PubChem CID: 7097045

理论计算性质

• Acid pKa: 3.749523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09643563
• LogD (pH = 7.4): -1.4374437
• Log P: 1.8473946
• 摩尔折射率: 104.0671 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: 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