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

• ChemBase编号: 379283
• 分子式: C23H24N6O4S
• 平均质量: 480.53946
• 单一同位素质量: 480.15797428
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1ncnc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1cncn1)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H24N6O4S/c1-17-21(13-25-22(30)11-12-29-16-24-15-26-29)27-23(33-17)19-9-5-6-10-20(19)28-34(31,32)14-18-7-3-2-4-8-18/h2-10,15-16,28H,11-14H2,1H3,(H,25,30)
• InChIKey: DQCSGPVPXSOXFT-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-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 7.4406495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0636554
• LogD (pH = 7.4): 0.83001006
• Log P: 1.0682852
• 摩尔折射率: 148.1091 cm^3
• 极化性: 49.216805 Å^3
• 极化表面积: 132.01 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: 8
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.54
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 9