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

• ChemBase编号: 391930
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1cccn1)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O4S/c1-18-22(16-25-23(30)12-15-29-14-7-13-26-29)27-24(33-18)20-10-5-6-11-21(20)28-34(31,32)17-19-8-3-2-4-9-19/h2-11,13-14,28H,12,15-17H2,1H3,(H,25,30)
• InChIKey: NFTLEZOAMYDTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4406486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7502834
• LogD (pH = 7.4): 1.5165313
• Log P: 1.7548048
• 摩尔折射率: 148.935 cm^3
• 极化性: 50.078186 Å^3
• 极化表面积: 119.12 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: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.17
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 9