methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-2-carboxylate

• ChemBase编号: 95691
• 分子式: C13H12F3NO5S
• 平均质量: 351.2982896
• 单一同位素质量: 351.03882815
• SMILES: s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccsc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO5S/c1-3-22-11(19)7(10(18)13(14,15)16)6-17-8-4-5-23-9(8)12(20)21-2/h4-6,17H,3H2,1-2H3
• InChIKey: XKTWHVIRYZPWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-2-carboxylate
• 别名: methyl 3-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}thiophene-2-carboxylate

登记号

• MDL号: MFCD09998102
• PubChem SID: 162082340
• PubChem CID: 2780240

理论计算性质

• Acid pKa: 10.0170765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.728415
• LogD (pH = 7.4): 3.7274323
• Log P: 3.7284276
• 摩尔折射率: 76.3281 cm^3
• 极化性: 27.780252 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true