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

• ChemBase编号: 200203
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C18H15NO3/c1-12(2)11-21-14-5-6-15-16(9-14)22-17(18(15)20)8-13-4-3-7-19-10-13/h3-10H,1,11H2,2H3/b17-8-
• InChIKey: ANBGMESOEGNAEE-IUXPMGMMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256113
• PubChem CID: 1757139

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7476945
• LogD (pH = 7.4): 2.8008096
• Log P: 2.8015418
• 摩尔折射率: 84.7973 cm^3
• 极化性: 32.17126 Å^3
• 极化表面积: 48.42 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