2-(1-methyl-1H-pyrrol-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 771653
• 分子式: C15H15F3N2O2
• 平均质量: 312.2870096
• 单一同位素质量: 312.10856239
• SMILES: C(Oc1cc(CNC(=O)Cc2cn(cc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O2/c1-20-6-5-12(10-20)8-14(21)19-9-11-3-2-4-13(7-11)22-15(16,17)18/h2-7,10H,8-9H2,1H3,(H,19,21)
• InChIKey: KEDUARPKMBQXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.730483
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4868724
• LogD (pH = 7.4): 3.4868722
• Log P: 3.4868724
• 摩尔折射率: 71.4229 cm^3
• 极化性: 27.943094 Å^3
• 极化表面积: 43.26 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.57
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5