(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 207375
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-12-14-9-17(28-2)18(29-3)11-16(14)30-22(27)15(12)10-19(24)23-20(21(25)26)13-7-5-4-6-8-13/h4-9,11,20H,10H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: JPXQHLGJCXEXLG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164263285
• PubChem CID: 1779541

理论计算性质

• Acid pKa: 3.2511845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11064158
• LogD (pH = 7.4): -1.3175602
• Log P: 2.1184351
• 摩尔折射率: 106.5419 cm^3
• 极化性: 41.313126 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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