N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide

• ChemBase编号: 547759
• 分子式: C22H25N3O5S2
• 平均质量: 475.581
• 单一同位素质量: 475.12356292
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)CCSC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C22H25N3O5S2/c1-15-20(14-23-21(26)11-12-31-3)24-22(30-15)16-5-4-6-17(13-16)25-32(27,28)19-9-7-18(29-2)8-10-19/h4-10,13,25H,11-12,14H2,1-3H3,(H,23,26)
• InChIKey: FIWCNZPZWZRZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methylthio)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.85
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.64

JChem

• 摩尔折射率: 134.7903 cm^3
• 极化性: 49.224575 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 7.9997606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5524733
• LogD (pH = 7.4): 2.4685943
• Log P: 2.553693