1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate

• ChemBase编号: 248834
• 分子式: C15H19FO4
• 平均质量: 282.3073632
• 单一同位素质量: 282.12673731
• SMILES: C(C(=O)OCC)(C(=O)OCC)(Cc1cc(F)ccc1)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1cccc(c1)F)C
• InChI: InChI=1S/C15H19FO4/c1-4-19-13(17)15(3,14(18)20-5-2)10-11-7-6-8-12(16)9-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: BVUAMFMREMKACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate
• 别名: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate

登记号

• PubChem SID: 164304744
• PubChem CID: 71758602

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4943619
• LogD (pH = 7.4): 3.4943619
• Log P: 3.4943619
• 摩尔折射率: 72.0111 cm^3
• 极化性: 28.14681 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.306

产品相关信息

• 纯度: 95%