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

• ChemBase编号: 400290
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CCCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCCC1
• InChI: InChI=1S/C24H27N3O5S/c1-16-22(15-25-23(28)17-6-3-4-7-17)26-24(32-16)18-8-5-9-19(14-18)27-33(29,30)21-12-10-20(31-2)11-13-21/h5,8-14,17,27H,3-4,6-7,15H2,1-2H3,(H,25,28)
• InChIKey: HRXAIBTUXUXVHB-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)cyclopentanecarboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopentanecarboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.99976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1632633
• LogD (pH = 7.4): 3.0793846
• Log P: 3.1644833
• 摩尔折射率: 134.3103 cm^3
• 极化性: 49.111862 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: 3.18
• LOG S: -5.0
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6