[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate

• ChemBase编号: 96438
• 分子式: C17H18F3NO2S
• 平均质量: 357.3905296
• 单一同位素质量: 357.10103448
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)NC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(NC(C)(C)C)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO2S/c1-16(2,3)21-15(22)23-10-12-9-13(11-7-5-4-6-8-11)14(24-12)17(18,19)20/h4-9H,10H2,1-3H3,(H,21,22)
• InChIKey: QIFNVUKEXYKDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate
• IUPAC传统名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl N-tert-butylcarbamate
• 别名: [4-phenyl-5-(trifluoromethyl)-2-thienyl]methyl N-(tert-butyl)carbamate

登记号

• MDL号: MFCD00099852
• PubChem SID: 162083087
• PubChem CID: 2781501

理论计算性质

• Acid pKa: 13.187555
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.161506
• LogD (pH = 7.4): 5.1615057
• Log P: 5.161506
• 摩尔折射率: 87.1883 cm^3
• 极化性: 33.91031 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false