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

• ChemBase编号: 206183
• 分子式: C23H23NO8
• 平均质量: 441.43062
• 单一同位素质量: 441.1423667
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H23NO8/c1-12-15-9-19(30-2)20(31-3)11-18(15)32-23(29)16(12)10-21(26)24-17(22(27)28)8-13-4-6-14(25)7-5-13/h4-7,9,11,17,25H,8,10H2,1-3H3,(H,24,26)(H,27,28)/t17-/m0/s1
• InChIKey: JCQZIXYSTBCDCD-KRWDZBQOSA-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]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

登记号

• PubChem SID: 164262093
• PubChem CID: 1807041

理论计算性质

• Acid pKa: 3.2388234
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.13725781
• LogD (pH = 7.4): -1.3382068
• Log P: 2.1035311
• 摩尔折射率: 113.2778 cm^3
• 极化性: 43.791893 Å^3
• 极化表面积: 131.39 Å^2
• 可自由旋转的化学键: 8
• 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