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

• ChemBase编号: 738814
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1COc1ccccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C17H24N4O3/c1-20(7-8-21-9-11-22-12-10-21)13-17-18-16(19-24-17)14-23-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3
• InChIKey: HNDITMKSGOJPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17069596
• LogD (pH = 7.4): 1.4775822
• Log P: 1.6004186
• 摩尔折射率: 92.2239 cm^3
• 极化性: 35.307556 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: 0.74
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8