(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 204611
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-11-8-15(23)18-12(2)14(21(27)28-16(18)9-11)10-17(24)22-19(20(25)26)13-6-4-3-5-7-13/h3-9,19,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t19-/m0/s1
• InChIKey: JKTAMJMOMNPXKG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164260521
• PubChem CID: 6571666

理论计算性质

• Acid pKa: 3.217854
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38017663
• LogD (pH = 7.4): -0.98682666
• Log P: 2.6436338
• 摩尔折射率: 100.6376 cm^3
• 极化性: 38.62855 Å^3
• 极化表面积: 112.93 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