(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase编号: 195193
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-20-14(3)17(10-9-16(12)20)28-11-18(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: YWJHJPLLTWZKRL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC传统名: (S)-phenyl({2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido})acetic acid

登记号

• PubChem SID: 164251103
• PubChem CID: 1798867

理论计算性质

• Acid pKa: 3.3488698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0068021
• LogD (pH = 7.4): -0.2721042
• Log P: 3.1431844
• 摩尔折射率: 104.9381 cm^3
• 极化性: 40.531963 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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