4-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 205002
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-15(25-10-16(21)20-9-3-6-17(22)23)8-7-13-12-4-2-5-14(12)19(24)26-18(11)13/h7-8H,2-6,9-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PLHRIGXRIVDEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: 4-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164260912
• PubChem CID: 1771599

理论计算性质

• Acid pKa: 3.821446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.031786557
• LogD (pH = 7.4): -1.5391308
• Log P: 1.7132716
• 摩尔折射率: 92.8334 cm^3
• 极化性: 35.782345 Å^3
• 极化表面积: 101.93 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