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

• ChemBase编号: 587702
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1CN(CCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C16H22N4O2/c1-19(7-8-20-9-11-21-12-10-20)13-15-17-16(18-22-15)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: ABNOGFQBPZURHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17414722
• LogD (pH = 7.4): 1.7113982
• Log P: 1.9556187
• 摩尔折射率: 97.0485 cm^3
• 极化性: 33.460537 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: 0.53
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6