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

• ChemBase编号: 219143
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2C)OCC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-6-13(26-10-18(21)22)9-16-19(11)20(23)17(27-16)8-12-4-5-14(24-2)15(7-12)25-3/h4-9H,10H2,1-3H3,(H2,21,22)/b17-8-
• InChIKey: LPSWNXUYQQPFPX-IUXPMGMMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275053
• PubChem CID: 16409062

理论计算性质

• Acid pKa: 14.860918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9137226
• LogD (pH = 7.4): 1.9137226
• Log P: 1.9137226
• 摩尔折射率: 99.3839 cm^3
• 极化性: 37.674553 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6
• 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