N-[(2-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-propylacetamide

• ChemBase编号: 719634
• 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(OC)cccc2)CCC)ccc1)C(F)(F)F
• Canonical SMILES: CCCN(C(=O)Cn1cccc(c1=O)C(F)(F)F)Cc1ccccc1OC
• InChI: InChI=1S/C19H21F3N2O3/c1-3-10-23(12-14-7-4-5-9-16(14)27-2)17(25)13-24-11-6-8-15(18(24)26)19(20,21)22/h4-9,11H,3,10,12-13H2,1-2H3
• InChIKey: ALEKQINCUPTDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-propylacetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]-N-propylacetamide
• 别名: N-(2-methoxybenzyl)-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 16.246975
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5650406
• LogD (pH = 7.4): 2.5650406
• Log P: 2.5650406
• 摩尔折射率: 96.2802 cm^3
• 极化性: 35.431225 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: 3.1
• LOG S: -4.63
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8