5-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 610723
• 分子式: C15H14F3NO2S
• 平均质量: 329.3373696
• 单一同位素质量: 329.06973435
• SMILES: c1(sc(cc1)COC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO2S/c1-21-9-12-5-6-13(22-12)14(20)19-8-10-3-2-4-11(7-10)15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: VPWSTQIUMNIIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[3-(trifluoromethyl)benzyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.857513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5709813
• LogD (pH = 7.4): 3.5709813
• Log P: 3.5709813
• 摩尔折射率: 78.8605 cm^3
• 极化性: 28.825766 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.25
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6