ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate

• ChemBase编号: 95701
• 分子式: C18H14ClF3N2O4S
• 平均质量: 446.8279696
• 单一同位素质量: 446.03149028
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)N)c1ccc(cc1)Cl)/C(=O)C(F)(F)F
• InChI: InChI=1S/C18H14ClF3N2O4S/c1-2-28-17(27)11(15(25)18(20,21)22)8-24-12-7-13(29-14(12)16(23)26)9-3-5-10(19)6-4-9/h3-8,24H,2H2,1H3,(H2,23,26)
• InChIKey: UZPCZDVLARWNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• IUPAC传统名: ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• 别名: ethyl 3-{[2-(aminocarbonyl)-5-(4-chlorophenyl)-3-thienyl]amino}-2-(2,2,2-trifluoroacetyl)acrylate

登记号

• MDL号: MFCD09998106
• PubChem SID: 162082350
• PubChem CID: 2780255

理论计算性质

• Acid pKa: 10.108101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.823557
• LogD (pH = 7.4): 4.8227596
• Log P: 4.823567
• 摩尔折射率: 103.1063 cm^3
• 极化性: 38.727516 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true