2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase编号: 208232
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)N
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OCC(=O)N)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO7/c1-11-14(28-10-18(22)23)6-5-13-19(24)15(29-20(11)13)7-12-8-16(25-2)21(27-4)17(9-12)26-3/h5-9H,10H2,1-4H3,(H2,22,23)/b15-7-
• InChIKey: QGZDARGCUIEFCJ-CHHVJCJISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC传统名: 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamide

登记号

• PubChem SID: 164264142
• PubChem CID: 1783131

理论计算性质

• Acid pKa: 14.858495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7560513
• LogD (pH = 7.4): 1.7560513
• Log P: 1.7560513
• 摩尔折射率: 105.8471 cm^3
• 极化性: 40.218147 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7
• 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