3-[3,5-bis(trifluoromethyl)phenyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 549205
• 分子式: C15H11F6NO
• 平均质量: 335.2443592
• 单一同位素质量: 335.0744833
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H11F6NO/c1-7-3-12(13(23)22-8(7)2)9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h3-6H,1-2H3,(H,22,23)
• InChIKey: PTUSYWUNBLYWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[3,5-bis(trifluoromethyl)phenyl]-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.663616
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8860803
• LogD (pH = 7.4): 3.8860598
• Log P: 3.8860807
• 摩尔折射率: 74.5459 cm^3
• 极化性: 25.767067 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 3