[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 513023
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1Cc1ccccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C17H24N4O2/c1-20(7-8-21-9-11-22-12-10-21)14-17-18-16(19-23-17)13-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3
• InChIKey: HEIOSFFEMHYCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4577454
• LogD (pH = 7.4): 1.7874106
• Log P: 1.9183965
• 摩尔折射率: 90.9837 cm^3
• 极化性: 34.538082 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: 0.32
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7