(2S)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 201692
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-12-15-9-8-14(27-2)10-17(15)28-21(26)16(12)11-18(23)22-19(20(24)25)13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: YXMJGNXPILDVJZ-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257602
• PubChem CID: 1761393

理论计算性质

• Acid pKa: 3.336212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12766874
• LogD (pH = 7.4): -1.1420722
• Log P: 2.2761066
• 摩尔折射率: 100.0787 cm^3
• 极化性: 38.770737 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