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

• ChemBase编号: 731670
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2oc(nn2)c2occc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCCN1Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H17N5O3/c1-2-6-13(7-3-1)17-20-18(27-23-17)14-8-4-10-24(14)12-16-21-22-19(26-16)15-9-5-11-25-15/h1-3,5-7,9,11,14H,4,8,10,12H2
• InChIKey: DBAKWQUUXPLFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-(1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2-pyrrolidinyl)-3-phenyl-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): 2.0256398
• LogD (pH = 7.4): 2.6939838
• Log P: 2.7147543
• 摩尔折射率: 119.5989 cm^3
• 极化性: 37.599545 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: 1.97
• LOG S: -2.52
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5