(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase编号: 208982
• 分子式: C19H14O6
• 平均质量: 338.31086
• 单一同位素质量: 338.07903817
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H14O6/c1-10-14(24-11(2)20)6-4-13-18(21)17(25-19(10)13)8-12-3-5-15-16(7-12)23-9-22-15/h3-8H,9H2,1-2H3/b17-8-
• InChIKey: NIYQTDYBNNFHIP-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl acetate

登记号

• PubChem SID: 164264892
• PubChem CID: 1808090

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.94619
• LogD (pH = 7.4): 2.94619
• Log P: 2.94619
• 摩尔折射率: 88.9868 cm^3
• 极化性: 33.96438 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 3
• 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