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

• ChemBase编号: 850939
• 分子式: C22H25N3O6S
• 平均质量: 459.5154
• 单一同位素质量: 459.14640654
• SMILES: c1(nc(c(o1)C)CNC(=O)COc1c(OC)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C22H25N3O6S/c1-4-32(27,28)25-17-10-6-5-9-16(17)22-24-18(15(2)31-22)13-23-21(26)14-30-20-12-8-7-11-19(20)29-3/h5-12,25H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: ZJKPYTPLWYFOLW-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-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 7.7728906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4048742
• LogD (pH = 7.4): 1.2739851
• Log P: 1.4069244
• 摩尔折射率: 128.3946 cm^3
• 极化性: 46.904583 Å^3
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.75
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 7