(2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 203429
• 分子式: C20H17NO7
• 平均质量: 383.35148
• 单一同位素质量: 383.10050189
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H17NO7/c1-10-14-7-6-13(23)8-16(14)28-20(27)15(10)9-17(24)21-18(19(25)26)11-2-4-12(22)5-3-11/h2-8,18,22-23H,9H2,1H3,(H,21,24)(H,25,26)/t18-/m0/s1
• InChIKey: UYUSSEBPUOEDQQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (S)-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido](4-hydroxyphenyl)acetic acid

登记号

• PubChem SID: 164259339
• PubChem CID: 6571190

理论计算性质

• Acid pKa: 3.1617043
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.48889905
• LogD (pH = 7.4): -1.7828804
• Log P: 1.8266472
• 摩尔折射率: 97.5773 cm^3
• 极化性: 37.51235 Å^3
• 极化表面积: 133.16 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