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

• ChemBase编号: 717404
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4O2/c1-8(2)10-5-11(18-16-10)12(17)14-4-3-9-6-13-7-15-9/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,17)
• InChIKey: AKQUXJKIFYGLLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.439263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15761076
• LogD (pH = 7.4): 0.57942784
• Log P: 0.63148874
• 摩尔折射率: 66.8901 cm^3
• 极化性: 24.746922 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -1.89
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5