N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-2-ynamide

• ChemBase编号: 363754
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(nc(c(o1)C)CNC(=O)C#CC)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: CC#CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H23N3O4/c1-3-9-22(28)25-16-21-17(2)31-24(27-21)19-12-7-8-13-20(19)26-23(29)14-15-30-18-10-5-4-6-11-18/h4-8,10-13H,14-16H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: XXMYJQQRKLIGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-2-ynamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-2-ynamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-butynamide

理论计算性质

JChem

• Acid pKa: 12.559775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3989246
• LogD (pH = 7.4): 3.398925
• Log P: 3.398928
• 摩尔折射率: 128.5793 cm^3
• 极化性: 44.66251 Å^3
• 极化表面积: 93.46 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: 1.06
• LOG S: -6.38
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9