2-(2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid

• ChemBase编号: 212531
• 分子式: C22H21NO9
• 平均质量: 443.40344
• 单一同位素质量: 443.12163126
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCC(=O)O)OC
• InChI: InChI=1S/C22H21NO9/c1-28-15-9-18(30-3)17(29-2)6-12(15)7-19-22(27)14-5-4-13(8-16(14)32-19)31-11-20(24)23-10-21(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b19-7-
• InChIKey: NMRDGHFDIAJCEA-GXHLCREISA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid
• IUPAC传统名: (2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)acetic acid

登记号

• PubChem SID: 164268441
• PubChem CID: 16404515

理论计算性质

• Acid pKa: 2.9010386
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.6075739
• LogD (pH = 7.4): -2.5409365
• Log P: 0.9442893
• 摩尔折射率: 111.7872 cm^3
• 极化性: 42.734108 Å^3
• 极化表面积: 129.62 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