4-(5-propyl-1,3,4-oxadiazol-2-yl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 508933
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(oc(nn1)CCC)N1CC(Cc2nc(on2)c2ncccc2)OCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCOC(C1)Cc1noc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N6O3/c1-2-5-15-20-21-17(25-15)23-8-9-24-12(11-23)10-14-19-16(26-22-14)13-6-3-4-7-18-13/h3-4,6-7,12H,2,5,8-11H2,1H3
• InChIKey: BPNTUDRYAAAVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-1,3,4-oxadiazol-2-yl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-(5-propyl-1,3,4-oxadiazol-2-yl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-(5-propyl-1,3,4-oxadiazol-2-yl)-2-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.239343
• LogD (pH = 7.4): 2.2393434
• Log P: 2.2393434
• 摩尔折射率: 105.3103 cm^3
• 极化性: 35.293594 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6