5-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 560360
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(on2)c2occc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C16H19N5O3/c1-10(2)14-18-15(23-20-14)11-5-3-7-21(11)9-13-17-16(24-19-13)12-6-4-8-22-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3
• InChIKey: RFVMOLYPUWPZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-(2-furyl)-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1813776
• LogD (pH = 7.4): 3.2667608
• Log P: 3.2679656
• 摩尔折射率: 97.8878 cm^3
• 极化性: 32.820396 Å^3
• 极化表面积: 94.22 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: 8
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.07
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5