(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase编号: 193538
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H19NO6/c1-12-13(2)21(26)28-17-10-15(8-9-16(12)17)27-11-18(23)22-19(20(24)25)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: URVDBVMHTCINRM-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249448
• PubChem CID: 1796194

理论计算性质

• Acid pKa: 3.2325284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38308144
• LogD (pH = 7.4): -0.8097873
• Log P: 2.629763
• 摩尔折射率: 99.8969 cm^3
• 极化性: 38.770298 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