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

• ChemBase编号: 487762
• 分子式: C27H23N3O4S
• 平均质量: 485.55422
• 单一同位素质量: 485.14092723
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(c(o2)C)CNC(=O)C#Cc2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NS(=O)(=O)Cc1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C27H23N3O4S/c1-20-25(18-28-26(31)17-12-21-8-4-2-5-9-21)29-27(34-20)23-13-15-24(16-14-23)30-35(32,33)19-22-10-6-3-7-11-22/h2-11,13-16,30H,18-19H2,1H3,(H,28,31)
• InChIKey: CJROJYNCCQYXAC-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}-3-phenylprop-2-ynamide
• IUPAC传统名: N-{[5-methyl-2-(4-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-3-phenylprop-2-ynamide
• 别名: N-[(2-{4-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 8.711271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7906647
• LogD (pH = 7.4): 3.7726114
• Log P: 3.7909067
• 摩尔折射率: 141.6379 cm^3
• 极化性: 52.13833 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -7.23
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8