2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase编号: 210942
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OCC(=O)N
• Canonical SMILES: NC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H15NO6/c1-10-13(23-8-17(20)21)5-3-12-18(22)16(26-19(10)12)7-11-2-4-14-15(6-11)25-9-24-14/h2-7H,8-9H2,1H3,(H2,20,21)/b16-7-
• InChIKey: KTEATYUDZRIGPZ-APSNUPSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266852
• PubChem CID: 1794653

理论计算性质

• Acid pKa: 14.865479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8522986
• LogD (pH = 7.4): 1.8522986
• Log P: 1.8522986
• 摩尔折射率: 92.2244 cm^3
• 极化性: 35.122044 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4
• 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