3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 216975
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H21NO8/c1-28-17-7-4-14(9-19(17)29-2)16(11-21(25)26)23-20(24)12-30-15-6-3-13-5-8-22(27)31-18(13)10-15/h3-10,16H,11-12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: UNWKPKROKKBYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164272885
• PubChem CID: 16407125

理论计算性质

• Acid pKa: 3.678427
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11534801
• LogD (pH = 7.4): -1.6097386
• Log P: 1.7042989
• 摩尔折射率: 108.8085 cm^3
• 极化性: 42.02919 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 9
• 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