N-(5-methyl-2-pentanamidophenyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 604263
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)C(C)C)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-6-7-18(23)20-14-9-8-13(4)10-15(14)21-19(24)16-11-17(12(2)3)25-22-16/h8-12H,5-7H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: PTGWRRPHEHMXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.626179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.243385
• LogD (pH = 7.4): 4.2431426
• Log P: 4.2433877
• 摩尔折射率: 100.5399 cm^3
• 极化性: 36.55883 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: 3.53
• LOG S: -4.72
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7