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

• ChemBase编号: 394479
• 分子式: C22H20N4O4S2
• 平均质量: 468.5486
• 单一同位素质量: 468.09259714
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)c2ncsc2)cc1)Cc1ccccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cscn1)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H20N4O4S2/c1-15-19(11-23-21(27)20-12-31-14-24-20)25-22(30-15)17-7-9-18(10-8-17)26-32(28,29)13-16-5-3-2-4-6-16/h2-10,12,14,26H,11,13H2,1H3,(H,23,27)
• InChIKey: CBOJEZONSJOJOR-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}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-methyl-2-(4-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-[(2-{4-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.711301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3139322
• LogD (pH = 7.4): 2.2958808
• Log P: 2.3141747
• 摩尔折射率: 131.3402 cm^3
• 极化性: 47.185978 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.74
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7