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

• ChemBase编号: 485954
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nc(o1)CC)C)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1cccc(c1)NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-3-20-23-15(2)21(28-20)22(27)25-18-11-7-10-17(14-18)24-19(26)13-12-16-8-5-4-6-9-16/h4-11,14H,3,12-13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: AQGYKONWPFUWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3142395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3986118
• LogD (pH = 7.4): 3.3985624
• Log P: 3.3986127
• 摩尔折射率: 110.0234 cm^3
• 极化性: 40.61245 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.44
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7