(2Z)-2-(furan-2-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201066
• 分子式: C17H14O4
• 平均质量: 282.29066
• 单一同位素质量: 282.08920893
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C17H14O4/c1-11(2)10-20-13-5-6-14-15(8-13)21-16(17(14)18)9-12-4-3-7-19-12/h3-9H,1,10H2,2H3/b16-9-
• InChIKey: YKNHLUBNFOTPTM-SXGWCWSVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(furan-2-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(furan-2-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164256976
• PubChem CID: 1758937

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0794609
• LogD (pH = 7.4): 3.0794609
• Log P: 3.0794609
• 摩尔折射率: 79.3451 cm^3
• 极化性: 29.939661 Å^3
• 极化表面积: 48.67 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