(2S)-2-(4-hydroxyphenyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 206534
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-11-8-16(29-3)19-12(2)15(22(28)30-17(19)9-11)10-18(25)23-20(21(26)27)13-4-6-14(24)7-5-13/h4-9,20,24H,10H2,1-3H3,(H,23,25)(H,26,27)/t20-/m0/s1
• InChIKey: KCFMGUUIJJEDHL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(4-hydroxyphenyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: (S)-(4-hydroxyphenyl)[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164262444
• PubChem CID: 1775879

理论计算性质

• Acid pKa: 3.0481791
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.067444436
• LogD (pH = 7.4): -0.9861379
• Log P: 2.4859626
• 摩尔折射率: 107.1008 cm^3
• 极化性: 41.170113 Å^3
• 极化表面积: 122.16 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