N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 494570
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(=O)(N(C(Cc1ncccc1)C)C)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: CC(N(C(=O)Cc1ccc(c(c1F)F)F)C)Cc1ccccn1
• InChI: InChI=1S/C17H17F3N2O/c1-11(9-13-5-3-4-8-21-13)22(2)15(23)10-12-6-7-14(18)17(20)16(12)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: AZFVSNHPLKDKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(2,3,4-trifluorophenyl)acetamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8781133
• LogD (pH = 7.4): 2.9207954
• Log P: 2.9213698
• 摩尔折射率: 80.6821 cm^3
• 极化性: 30.364197 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.98
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5