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

• ChemBase编号: 509782
• 分子式: C22H24N4O5S
• 平均质量: 456.51476
• 单一同位素质量: 456.14674089
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(NC(=O)C)cc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C22H24N4O5S/c1-4-32(29,30)26-19-8-6-5-7-18(19)22-25-20(14(2)31-22)13-23-21(28)16-9-11-17(12-10-16)24-15(3)27/h5-12,26H,4,13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: KLGQLJLDNZRSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.772896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1375266
• LogD (pH = 7.4): 1.0066401
• Log P: 1.1395769
• 摩尔折射率: 131.5028 cm^3
• 极化性: 46.526703 Å^3
• 极化表面积: 130.4 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: 6
• 质子供体: 3
• Log P: 1.6
• LOG S: -5.42
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 6