(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(2-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201501
• 分子式: C21H20O3
• 平均质量: 320.3817
• 单一同位素质量: 320.1412445
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O)C
• InChI: InChI=1S/C21H20O3/c1-14(2)10-11-23-17-8-9-18-19(13-17)24-20(21(18)22)12-16-7-5-4-6-15(16)3/h4-10,12-13H,11H2,1-3H3/b20-12-
• InChIKey: ZGHIOIBISMGINE-NDENLUEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257411
• PubChem CID: 908871

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9192705
• LogD (pH = 7.4): 4.9192705
• Log P: 4.9192705
• 摩尔折射率: 97.6689 cm^3
• 极化性: 36.691444 Å^3
• 极化表面积: 35.53 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