(2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

• ChemBase编号: 192039
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H21NO6/c1-9-7-14(25-11(3)17(21)20-10(2)18(22)23)16-12-5-4-6-13(12)19(24)26-15(16)8-9/h7-8,10-11H,4-6H2,1-3H3,(H,20,21)(H,22,23)/t10-,11?/m0/s1
• InChIKey: SSCQBGTYSDKBPR-VUWPPUDQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid
• IUPAC传统名: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

登记号

• PubChem SID: 164247949
• PubChem CID: 16397780

理论计算性质

• Acid pKa: 3.1657794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.015754467
• LogD (pH = 7.4): -1.1261449
• Log P: 2.3251262
• 摩尔折射率: 92.3668 cm^3
• 极化性: 35.78227 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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