5-methyl-3-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 583013
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(noc(c1)C)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H18N4O2/c1-11-9-14(19-22-11)15-3-2-8-20(15)10-12-4-5-16(21-12)13-6-7-17-18-13/h4-7,9,15H,2-3,8,10H2,1H3,(H,17,18)
• InChIKey: DHYIKBANKLLDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 5-methyl-3-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 5-methyl-3-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-2-yl)isoxazole

理论计算性质

JChem

• Acid pKa: 13.207264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45798686
• LogD (pH = 7.4): 1.9824108
• Log P: 2.2199554
• 摩尔折射率: 83.2891 cm^3
• 极化性: 32.302395 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.44
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4