2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 543170
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H16F3N3O/c1-11-5-6-16-14(8-11)15(9-12(2)24-16)18(26)25-17(19(20,21)22)13-4-3-7-23-10-13/h3-10,17H,1-2H3,(H,25,26)
• InChIKey: KGETWOGKOVFZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0866165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3053327
• LogD (pH = 7.4): 3.3707664
• Log P: 3.3716724
• 摩尔折射率: 91.1631 cm^3
• 极化性: 34.822937 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.71
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4