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

• ChemBase编号: 444563
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)C2CCCC2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCC1)NCc1nc(oc1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O4S/c1-17-22(15-25-23(28)19-9-5-6-10-19)26-24(31-17)20-11-13-21(14-12-20)27-32(29,30)16-18-7-3-2-4-8-18/h2-4,7-8,11-14,19,27H,5-6,9-10,15-16H2,1H3,(H,25,28)
• InChIKey: ABTPOZNOXSPVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(4-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[5-methyl-2-(4-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}cyclopentanecarboxamide
• 别名: N-[(2-{4-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.711299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0840485
• LogD (pH = 7.4): 3.0659966
• Log P: 3.0842907
• 摩尔折射率: 132.4345 cm^3
• 极化性: 48.45353 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.55
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7