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

• ChemBase编号: 531482
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H23N5O3/c1-10(2)14-17-15(23-19-14)11-5-4-7-20(11)9-13-16-12(18-22-13)6-8-21-3/h10-11H,4-9H2,1-3H3
• InChIKey: QLHZQIQARAXBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1381197
• LogD (pH = 7.4): 2.3272085
• Log P: 2.3302405
• 摩尔折射率: 85.9888 cm^3
• 极化性: 31.823725 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.19
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7