N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 668461
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(oc(c1CNC(=O)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: CC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-19(13-22-15(2)25)24-21(27-14)17-8-10-18(11-9-17)23-20(26)12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: CIWVEFRJMHMJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• 别名: N-(4-{4-[(acetylamino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.406055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.237601
• LogD (pH = 7.4): 2.2376053
• Log P: 2.2376058
• 摩尔折射率: 113.9986 cm^3
• 极化性: 39.54755 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.85
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6