4-{[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]sulfonyl}morpholine

• ChemBase编号: 769109
• 分子式: C14H25N5O4S
• 平均质量: 359.4444
• 单一同位素质量: 359.16272531
• SMILES: S(=O)(=O)(N1CCN(c2oc(nn2)C(C)(C)C)CC1)N1CCOCC1
• Canonical SMILES: CC(c1nnc(o1)N1CCN(CC1)S(=O)(=O)N1CCOCC1)(C)C
• InChI: InChI=1S/C14H25N5O4S/c1-14(2,3)12-15-16-13(23-12)17-4-6-18(7-5-17)24(20,21)19-8-10-22-11-9-19/h4-11H2,1-3H3
• InChIKey: BAOVGVNNOKWCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]sulfonyl}morpholine
• IUPAC传统名: 4-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-ylsulfonyl]morpholine
• 别名: 4-{[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]sulfonyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.011430298
• LogD (pH = 7.4): 0.011430565
• Log P: 0.011430569
• 摩尔折射率: 90.5935 cm^3
• 极化性: 34.821026 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.1
• LOG S: -2.13
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 2