N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 679797
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)8-19-9-16-6-12(19)7-17-15(20)13-5-14(11(3)4)21-18-13/h5-6,9-11H,7-8H2,1-4H3,(H,17,20)
• InChIKey: MDRPHWFQALIDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4037355
• LogD (pH = 7.4): 1.8464704
• Log P: 1.8789979
• 摩尔折射率: 81.3342 cm^3
• 极化性: 30.164255 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.11
• LOG S: -3.12
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6