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

• ChemBase编号: 210563
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c1ccc(c2C)OCC(=O)N
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2C)OCC(=O)N
• InChI: InChI=1S/C19H17NO5/c1-11-15(24-10-17(20)21)8-7-14-18(22)16(25-19(11)14)9-12-3-5-13(23-2)6-4-12/h3-9H,10H2,1-2H3,(H2,20,21)/b16-9-
• InChIKey: DIEXVYMOMLQSEX-SXGWCWSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266473
• PubChem CID: 1793376

理论计算性质

• Acid pKa: 14.88012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.071394
• LogD (pH = 7.4): 2.071394
• Log P: 2.071394
• 摩尔折射率: 92.9207 cm^3
• 极化性: 35.137318 Å^3
• 极化表面积: 87.85 Å^2
• 可自由旋转的化学键: 5
• 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