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

• ChemBase编号: 515007
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C13H18N4O2/c1-8(2)11-6-10(17-19-11)13(18)14-5-4-12-15-7-9(3)16-12/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: LDRDNQWHERTGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.392717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07621674
• LogD (pH = 7.4): 0.89311314
• Log P: 0.9325669
• 摩尔折射率: 71.4337 cm^3
• 极化性: 26.50662 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: 0.24
• LOG S: -2.62
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5