3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)propanamide

• ChemBase编号: 447348
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(C(=O)N(Cc1nccnc1)C)(C(F)(F)F)(c1ccccc1)OC
• Canonical SMILES: COC(C(F)(F)F)(C(=O)N(Cc1cnccn1)C)c1ccccc1
• InChI: InChI=1S/C16H16F3N3O2/c1-22(11-13-10-20-8-9-21-13)14(23)15(24-2,16(17,18)19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: QFHIPBFPSMRRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• IUPAC传统名: 3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• 别名: 3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(2-pyrazinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5810231
• LogD (pH = 7.4): 1.581026
• Log P: 1.581026
• 摩尔折射率: 80.262 cm^3
• 极化性: 30.393648 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.31
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4