methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 585459
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-11(2)16-8-12(19-22-16)9-20(3)10-13-4-5-15(21-13)14-6-7-17-18-14/h4-8,11H,9-10H2,1-3H3,(H,17,18)
• InChIKey: OMOYCKFQFJZXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4239749
• LogD (pH = 7.4): 2.434963
• Log P: 2.489697
• 摩尔折射率: 84.9984 cm^3
• 极化性: 33.029503 Å^3
• 极化表面积: 71.09 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.41
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6