(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase编号: 198416
• 分子式: C17H14O5
• 平均质量: 298.29006
• 单一同位素质量: 298.08412355
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C17H14O5/c1-10(2)17(19)21-12-5-6-13-14(9-12)22-15(16(13)18)8-11-4-3-7-20-11/h3-10H,1-2H3/b15-8-
• InChIKey: JTTCQLLHONPVQU-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
• IUPAC传统名: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl 2-methylpropanoate

登记号

• PubChem SID: 164254326
• PubChem CID: 1802306

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1133041
• LogD (pH = 7.4): 3.1133041
• Log P: 3.1133041
• 摩尔折射率: 79.771 cm^3
• 极化性: 30.275728 Å^3
• 极化表面积: 65.74 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