N-[2-(1H-imidazol-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 624259
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCCc1cc(no1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4O2/c1-2-3-10-6-11(16-18-10)12(17)14-5-4-9-7-13-8-15-9/h6-8H,2-5H2,1H3,(H,13,15)(H,14,17)
• InChIKey: MYTQZSZHKXJMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.330509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09999955
• LogD (pH = 7.4): 0.8370678
• Log P: 0.889098
• 摩尔折射率: 67.1224 cm^3
• 极化性: 24.749529 Å^3
• 极化表面积: 83.81 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: -0.12
• LOG S: -2.22
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6