N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 840898
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(c(=O)n(CC(=O)N(Cc2c(C)cccc2)CCOC)ccc1)C(F)(F)F
• Canonical SMILES: COCCN(C(=O)Cn1cccc(c1=O)C(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C19H21F3N2O3/c1-14-6-3-4-7-15(14)12-23(10-11-27-2)17(25)13-24-9-5-8-16(18(24)26)19(20,21)22/h3-9H,10-13H2,1-2H3
• InChIKey: RPFATYYOBQTTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.224792
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3098273
• LogD (pH = 7.4): 2.3098273
• Log P: 2.3098273
• 摩尔折射率: 96.6291 cm^3
• 极化性: 35.375347 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8