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

• ChemBase编号: 199033
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)CCC)cc3)CCC2
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6/c1-2-4-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-6-14(12)19(24)26-16(13)9-11/h7-9,15H,2-6,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: RROWKSFDBTZTPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254943
• PubChem CID: 3704258

理论计算性质

• Acid pKa: 3.330949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.056586027
• LogD (pH = 7.4): -1.2093294
• Log P: 2.2100315
• 摩尔折射率: 91.9567 cm^3
• 极化性: 35.85405 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