N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 338942
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cnccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cccnc1
• InChI: InChI=1S/C19H20N4O4S/c1-3-28(25,26)23-16-9-5-4-8-15(16)19-22-17(13(2)27-19)12-21-18(24)14-7-6-10-20-11-14/h4-11,23H,3,12H2,1-2H3,(H,21,24)
• InChIKey: HYIJYODQRHMZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 7.7729263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6770697
• LogD (pH = 7.4): 0.5511929
• Log P: 0.6841941
• 摩尔折射率: 114.4829 cm^3
• 极化性: 40.743958 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -4.29
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5