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

• ChemBase编号: 349783
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C15H20N4O2/c1-3-4-11-9-12(18-21-11)15(20)17-13(10-5-6-10)14-16-7-8-19(14)2/h7-10,13H,3-6H2,1-2H3,(H,17,20)
• InChIKey: ZYVLETXFTIQHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.774467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3535392
• LogD (pH = 7.4): 1.8451102
• Log P: 1.8599894
• 摩尔折射率: 78.8562 cm^3
• 极化性: 29.44846 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: 0.75
• LOG S: -1.94
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6