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

• ChemBase编号: 822092
• 分子式: C24H23N3O5S2
• 平均质量: 497.58652
• 单一同位素质量: 497.10791285
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(ccs2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1sccc1C
• InChI: InChI=1S/C24H23N3O5S2/c1-15-11-12-33-22(15)23(28)25-14-21-16(2)32-24(26-21)17-5-4-6-18(13-17)27-34(29,30)20-9-7-19(31-3)8-10-20/h4-13,27H,14H2,1-3H3,(H,25,28)
• InChIKey: VEHZDYINZZONLX-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-methylthiophene-2-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7748072
• LogD (pH = 7.4): 3.6909285
• Log P: 3.776027
• 摩尔折射率: 140.3107 cm^3
• 极化性: 50.462376 Å^3
• 极化表面积: 110.53 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: 3.81
• LOG S: -6.12
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6