N-methyl-N-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 629536
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: C(c1cc(CC(=O)N(Cc2nccnc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(Cc1cnccn1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c1-21(10-13-9-19-5-6-20-13)14(22)8-11-3-2-4-12(7-11)15(16,17)18/h2-7,9H,8,10H2,1H3
• InChIKey: MERQMOKGQOXHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-methyl-N-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4998494
• LogD (pH = 7.4): 1.4998522
• Log P: 1.4998523
• 摩尔折射率: 74.7315 cm^3
• 极化性: 27.806742 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5