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

• ChemBase编号: 198469
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H21NO7/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)23-18(21(26)27)9-13-3-5-14(24)6-4-13/h3-8,10,18,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: REDQCJGVSFJQFC-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254379
• PubChem CID: 1802452

理论计算性质

• Acid pKa: 3.3160484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.09354394
• LogD (pH = 7.4): -1.1648299
• Log P: 2.2612023
• 摩尔折射率: 106.8146 cm^3
• 极化性: 41.245872 Å^3
• 极化表面积: 122.16 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