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

• ChemBase编号: 213543
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C22H21NO8/c1-28-16-6-3-13(9-18(16)29-2)10-19-22(27)15-5-4-14(11-17(15)31-19)30-12-20(24)23-8-7-21(25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)(H,25,26)/b19-10-
• InChIKey: BTQLMXTYDJKMAL-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269453
• PubChem CID: 6532977

理论计算性质

• Acid pKa: 3.514151
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6390923
• LogD (pH = 7.4): -2.0321376
• Log P: 1.3389733
• 摩尔折射率: 110.0234 cm^3
• 极化性: 42.01084 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