(2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 190810
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(25-9-16(21)20-11(2)18(22)23)17-12-5-3-4-6-13(12)19(24)26-15(17)8-10/h7-8,11H,3-6,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: OXKAXBBLQVAISI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2S)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164246720
• PubChem CID: 1755592

理论计算性质

• Acid pKa: 3.0758376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19205679
• LogD (pH = 7.4): -1.2639368
• Log P: 2.2009306
• 摩尔折射率: 92.4739 cm^3
• 极化性: 35.782413 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