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

• ChemBase编号: 331088
• 分子式: C22H25N3O5S
• 平均质量: 443.516
• 单一同位素质量: 443.15149192
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(OC)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C22H25N3O5S/c1-4-31(27,28)25-18-11-7-6-10-17(18)22-24-19(15(2)30-22)14-23-21(26)13-16-9-5-8-12-20(16)29-3/h5-12,25H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: SBGGYTNUOFUWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.772897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7223105
• LogD (pH = 7.4): 1.5914239
• Log P: 1.7243606
• 摩尔折射率: 127.1544 cm^3
• 极化性: 46.198868 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: 2.1
• LOG S: -4.57
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6