3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 544065
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-13-5-4-8-17(25)23(13)12-10-16(24)22-11-9-14-6-2-3-7-15(14)18(19,20)21/h2-8H,9-12H2,1H3,(H,22,24)
• InChIKey: XVNRVIOCQWDPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.189105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.465323
• LogD (pH = 7.4): 2.465323
• Log P: 2.465323
• 摩尔折射率: 91.6053 cm^3
• 极化性: 32.858734 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7