(2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 203604
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)N[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C21H19NO7/c1-10-14-7-8-16(24)11(2)19(14)29-21(28)15(10)9-17(25)22-18(20(26)27)12-3-5-13(23)6-4-12/h3-8,18,23-24H,9H2,1-2H3,(H,22,25)(H,26,27)/t18-/m0/s1
• InChIKey: VLXWZXDKVGZGIS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (S)-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido](4-hydroxyphenyl)acetic acid

登记号

• PubChem SID: 164259514
• PubChem CID: 6571294

理论计算性质

• Acid pKa: 3.1859171
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.04868073
• LogD (pH = 7.4): -1.1731046
• Log P: 2.3400686
• 摩尔折射率: 102.6185 cm^3
• 极化性: 39.270245 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