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

• ChemBase编号: 461700
• 分子式: C24H22N4O4S
• 平均质量: 462.52088
• 单一同位素质量: 462.1361762
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)c2ncccc2)cc1)Cc1ccccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccccn1)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H22N4O4S/c1-17-22(15-26-23(29)21-9-5-6-14-25-21)27-24(32-17)19-10-12-20(13-11-19)28-33(30,31)16-18-7-3-2-4-8-18/h2-14,28H,15-16H2,1H3,(H,26,29)
• InChIKey: XJGYLONPPYVXRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.711301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4374504
• LogD (pH = 7.4): 2.4194152
• Log P: 2.4377096
• 摩尔折射率: 133.9749 cm^3
• 极化性: 48.46453 Å^3

Provided by Chembridge

• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.94