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

• ChemBase编号: 825782
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(OC)cccc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H25N3O5S/c1-18-23(16-27-25(30)21-13-7-9-15-24(21)33-2)28-26(34-18)20-12-6-8-14-22(20)29-35(31,32)17-19-10-4-3-5-11-19/h3-15,29H,16-17H2,1-2H3,(H,27,30)
• InChIKey: KUIGTYGEYWPKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1074736
• LogD (pH = 7.4): 2.8735883
• Log P: 3.1118603
• 摩尔折射率: 142.967 cm^3
• 极化性: 51.878433 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.58
• LOG S: -6.12
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7