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

• ChemBase编号: 201565
• 分子式: C19H16O4
• 平均质量: 308.32794
• 单一同位素质量: 308.10485899
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C19H16O4/c1-12(2)19(21)22-14-8-9-15-16(11-14)23-17(18(15)20)10-13-6-4-3-5-7-13/h3-12H,1-2H3/b17-10-
• InChIKey: KQJZLJALIFJYAH-YVLHZVERSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257475
• PubChem CID: 1760398

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.053057
• LogD (pH = 7.4): 4.053057
• Log P: 4.053057
• 摩尔折射率: 87.3801 cm^3
• 极化性: 33.377 Å^3
• 极化表面积: 52.6 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