2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 541567
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H17F3N2O3/c1-21(10-12-6-3-4-7-13(12)17(18,19)20)15(23)11-22-9-5-8-14(25-2)16(22)24/h3-9H,10-11H2,1-2H3
• InChIKey: GMMVPRVJNJQSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.278397
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8272555
• LogD (pH = 7.4): 1.8272555
• Log P: 1.8272555
• 摩尔折射率: 87.9471 cm^3
• 极化性: 31.797228 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.61
• LOG S: -3.16
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6