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

• ChemBase编号: 372462
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1)CCC1CCCC1
• InChI: InChI=1S/C26H31N3O4S/c1-19-24(17-27-25(30)16-15-20-9-5-6-10-20)28-26(33-19)22-13-7-8-14-23(22)29-34(31,32)18-21-11-3-2-4-12-21/h2-4,7-8,11-14,20,29H,5-6,9-10,15-18H2,1H3,(H,27,30)
• InChIKey: NAZZXMIGAGYZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.713074
• LogD (pH = 7.4): 3.4791892
• Log P: 3.7174609
• 摩尔折射率: 141.6106 cm^3
• 极化性: 52.137897 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.08
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9