2-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 840422
• 分子式: C17H16ClF3N2O2
• 平均质量: 372.7693496
• 单一同位素质量: 372.0852401
• SMILES: c1(cc(C(F)(F)F)ccc1Cl)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H16ClF3N2O2/c1-11-4-2-5-15(24)23(11)9-3-8-22-16(25)13-10-12(17(19,20)21)6-7-14(13)18/h2,4-7,10H,3,8-9H2,1H3,(H,22,25)
• InChIKey: VQDYMTWKJOLGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.242819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8605008
• LogD (pH = 7.4): 2.8605003
• Log P: 2.8605008
• 摩尔折射率: 92.4691 cm^3
• 极化性: 32.817184 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.33
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6