2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 439313
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc(oc1C)C)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1nc(oc1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-20(22-15(2)27-14)21(26)24-18-10-6-9-17(13-18)23-19(25)12-11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: PUKURWAWXDZMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[3-(3-phenylpropanamido)phenyl]-1,3-oxazole-4-carboxamide
• 别名: 2,5-dimethyl-N-{3-[(3-phenylpropanoyl)amino]phenyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.312233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2321165
• LogD (pH = 7.4): 3.2320666
• Log P: 3.2321172
• 摩尔折射率: 105.7052 cm^3
• 极化性: 38.77416 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: 2.74
• LOG S: -4.19
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6