4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 354531
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H16F3N3O2/c1-8-9(2)12(14(23)21-10(8)3)15(24)22-13(16(17,18)19)11-6-4-5-7-20-11/h4-7,13H,1-3H3,(H,21,23)(H,22,24)
• InChIKey: SQECFFDZWVCCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 4,5,6-trimethyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.058012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4566897
• LogD (pH = 7.4): 1.4564954
• Log P: 1.4649588
• 摩尔折射率: 82.3505 cm^3
• 极化性: 30.228321 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.68
• LOG S: -1.81
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4