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

• ChemBase编号: 693555
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-3-4-5-17(23)22-16-9-8-14(10-12(16)2)21-19(24)15-11-20-25-18(15)13-6-7-13/h8-11,13H,3-7H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: BYNPMRYQWYBJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.393811
• LogD (pH = 7.4): 3.393781
• Log P: 3.3938117
• 摩尔折射率: 99.1097 cm^3
• 极化性: 35.832092 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: 1.96
• LOG S: -3.37
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7