(2Z)-2-(furan-2-ylmethylidene)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208360
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: C\1(=C/c2occc2)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C18H16O4/c1-11(2)10-21-15-7-6-14-17(19)16(22-18(14)12(15)3)9-13-5-4-8-20-13/h4-9H,1,10H2,2-3H3/b16-9-
• InChIKey: YXVKOXAWCAWAJM-SXGWCWSVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(furan-2-ylmethylidene)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(furan-2-ylmethylidene)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164264270
• PubChem CID: 1783620

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5928822
• LogD (pH = 7.4): 3.5928822
• Log P: 3.5928822
• 摩尔折射率: 84.3863 cm^3
• 极化性: 31.705082 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