1,5,6-trimethyl-2-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 533354
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-11-10-14(17(25)23(3)12(11)2)16(24)22-9-8-13-6-4-5-7-15(13)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,22,24)
• InChIKey: OZSXPOCTFRKXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-2-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-2-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-2-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5809312
• LogD (pH = 7.4): 2.5809312
• Log P: 2.5809312
• 摩尔折射率: 91.1776 cm^3
• 极化性: 32.858734 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5