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

• ChemBase编号: 644334
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: n1c(onc1CCC(C)C)CN(CCN1CCOCC1)C
• Canonical SMILES: CC(CCc1noc(n1)CN(CCN1CCOCC1)C)C
• InChI: InChI=1S/C15H28N4O2/c1-13(2)4-5-14-16-15(21-17-14)12-18(3)6-7-19-8-10-20-11-9-19/h13H,4-12H2,1-3H3
• InChIKey: CGFJMCDGCUZAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]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): 0.44424006
• LogD (pH = 7.4): 1.7773774
• Log P: 1.9096582
• 摩尔折射率: 84.6393 cm^3
• 极化性: 32.320415 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: 0.43
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7