2-ethyl-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 724942
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)c(nc(o1)CC)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1oc(nc1C)CC)C
• InChI: InChI=1S/C19H25N3O3/c1-5-7-8-16(23)21-14-10-9-12(3)11-15(14)22-19(24)18-13(4)20-17(6-2)25-18/h9-11H,5-8H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: NWFPBRKOFDEKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[5-methyl-2-(pentanoylamino)phenyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.129203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2227974
• LogD (pH = 7.4): 3.2227218
• Log P: 3.2227988
• 摩尔折射率: 99.5706 cm^3
• 极化性: 36.479248 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: 2.69
• LOG S: -4.01
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7