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

• ChemBase编号: 714115
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(on2)c2ccccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)16-20-18(25-22-16)14-9-6-10-23(14)11-15-19-17(24-21-15)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
• InChIKey: CBGDMAVUBRGEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrrolidinyl}-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): 4.09114
• LogD (pH = 7.4): 4.2106123
• Log P: 4.2123694
• 摩尔折射率: 105.4969 cm^3
• 极化性: 35.875927 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.18
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5