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

• ChemBase编号: 213048
• 分子式: C23H23NO8
• 平均质量: 441.43062
• 单一同位素质量: 441.1423667
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C23H23NO8/c1-29-17-8-5-14(10-19(17)30-2)11-20-23(28)16-7-6-15(12-18(16)32-20)31-13-21(25)24-9-3-4-22(26)27/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,24,25)(H,26,27)/b20-11-
• InChIKey: LPCZRISXYATDOM-JAIQZWGSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268958
• PubChem CID: 6532963

理论计算性质

• Acid pKa: 3.7502453
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.12262653
• LogD (pH = 7.4): -1.6568927
• Log P: 1.6276345
• 摩尔折射率: 114.7784 cm^3
• 极化性: 43.840508 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 10
• 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