1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate

• ChemBase编号: 281316
• 分子式: C18H20F3NO5
• 平均质量: 387.3503096
• 单一同位素质量: 387.12935741
• SMILES: C(=C\C(F)(F)F)(\C(=O)OCC)/CC(NC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccccc1)C/C(=C/C(F)(F)F)/C(=O)OCC
• InChI: InChI=1S/C18H20F3NO5/c1-3-26-16(24)13(11-18(19,20)21)10-14(17(25)27-4-2)22-15(23)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H,22,23)/b13-11-
• InChIKey: HTXXXLHPBYEURZ-QBFSEMIESA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate
• IUPAC传统名: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate
• 别名: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate

登记号

• MDL号: MFCD11858154
• PubChem SID: 180666847
• PubChem CID: 43810995

理论计算性质

• Acid pKa: 15.021255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.182266
• LogD (pH = 7.4): 3.182266
• Log P: 3.182266
• 摩尔折射率: 91.4213 cm^3
• 极化性: 34.144108 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.406

产品相关信息

• 纯度: 95%