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

• ChemBase编号: 696994
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(onc1C(C)C)C1N(Cc2oc(nn2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1nnc(o1)C(C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-9(2)13-16-15(22-19-13)11-6-5-7-20(11)8-12-17-18-14(21-12)10(3)4/h9-11H,5-8H2,1-4H3
• InChIKey: XINXNWZENRPSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(5-isopropyl-1,3,4-oxadiazol-2-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): 2.1433632
• LogD (pH = 7.4): 2.3405478
• Log P: 2.343742
• 摩尔折射率: 84.1632 cm^3
• 极化性: 31.08918 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: 1.63
• LOG S: -1.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5