4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine

• ChemBase编号: 832734
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(oc(nn1)C1CCC1)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H21N5O3/c1-2-13-16-12(19-23-13)8-11-9-20(6-7-21-11)15-18-17-14(22-15)10-4-3-5-10/h10-11H,2-9H2,1H3
• InChIKey: YPMAEIKZBAIAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9578545
• LogD (pH = 7.4): 1.957855
• Log P: 1.957855
• 摩尔折射率: 84.5775 cm^3
• 极化性: 30.679283 Å^3
• 极化表面积: 90.31 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: -0.01
• LOG S: -3.3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5