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

• ChemBase编号: 200255
• 分子式: C19H17NO6
• 平均质量: 355.34138
• 单一同位素质量: 355.10558727
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N)OC
• InChI: InChI=1S/C19H17NO6/c1-23-12-4-6-15(24-2)11(7-12)8-17-19(22)14-5-3-13(9-16(14)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8-
• InChIKey: BHBLRUVTCZUINC-IUXPMGMMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256165
• PubChem CID: 5573019

理论计算性质

• Acid pKa: 14.646607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4003012
• LogD (pH = 7.4): 1.4003012
• Log P: 1.4003012
• 摩尔折射率: 94.3427 cm^3
• 极化性: 35.913937 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