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

• ChemBase编号: 351425
• 分子式: C24H23N5O4S
• 平均质量: 477.53552
• 单一同位素质量: 477.14707524
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ncc(nc1)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H23N5O4S/c1-16-12-26-22(14-25-16)23(30)27-13-21-17(2)33-24(28-21)19-10-6-7-11-20(19)29-34(31,32)15-18-8-4-3-5-9-18/h3-12,14,29H,13,15H2,1-2H3,(H,27,30)
• InChIKey: PBFKMAJYYXYCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}pyrazine-2-carboxamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.440646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.347019
• LogD (pH = 7.4): 1.1131351
• Log P: 1.3514073
• 摩尔折射率: 136.4095 cm^3
• 极化性: 49.357075 Å^3
• 极化表面积: 127.08 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: 7
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.87
• 极化表面积: 127.08 Å^2
• 可自由旋转的化学键: 7