ethyl 2-{[(2-carbamoylthiophen-3-yl)amino]methylidene}-4,4,4-trifluoro-3-oxobutanoate

• ChemBase编号: 95700
• 分子式: C12H11F3N2O4S
• 平均质量: 336.2869496
• 单一同位素质量: 336.0391625
• SMILES: s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1)C(=O)N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccsc1C(=O)N)/C(=O)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O4S/c1-2-21-11(20)6(9(18)12(13,14)15)5-17-7-3-4-22-8(7)10(16)19/h3-5,17H,2H2,1H3,(H2,16,19)
• InChIKey: IGNVHBCXMBWQPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998105
• PubChem SID: 162082349
• PubChem CID: 2780254

理论计算性质

• Acid pKa: 10.139859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5755816
• LogD (pH = 7.4): 2.5748408
• Log P: 2.575591
• 摩尔折射率: 73.3812 cm^3
• 极化性: 26.21026 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true