2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 648756
• 分子式: C15H15F3N2O3S
• 平均质量: 360.3514096
• 单一同位素质量: 360.07554801
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C15H15F3N2O3S/c1-23-7-6-20(9-10-3-2-8-24-10)14(22)11-4-5-12(15(16,17)18)19-13(11)21/h2-5,8H,6-7,9H2,1H3,(H,19,21)
• InChIKey: URTBXXKZYCMPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-(2-methoxyethyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.638208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8485048
• LogD (pH = 7.4): 3.8460708
• Log P: 3.8485358
• 摩尔折射率: 83.215 cm^3
• 极化性: 30.516052 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6