N-methyl-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-[1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 627041
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-11(13-5-3-4-8-20-13)21(2)15(24)10-22-9-12(16(17,18)19)6-7-14(22)23/h3-9,11H,10H2,1-2H3
• InChIKey: ZPVJFVCUJDYMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-[1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-[1-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.23508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1092225
• LogD (pH = 7.4): 1.1235697
• Log P: 1.1237559
• 摩尔折射率: 82.2841 cm^3
• 极化性: 30.229925 Å^3
• 极化表面积: 53.51 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: 1.11
• LOG S: -1.32
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4