{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 587626
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1cncn1C(C)C)C
• InChI: InChI=1S/C14H23N5O2/c1-11(2)19-10-15-7-12(19)8-18(3)9-14-16-13(17-21-14)5-6-20-4/h7,10-11H,5-6,8-9H2,1-4H3
• InChIKey: YHGDGUGSAVZVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl]({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06384734
• LogD (pH = 7.4): 0.73744464
• Log P: 0.7767582
• 摩尔折射率: 81.83 cm^3
• 极化性: 30.506716 Å^3
• 极化表面积: 69.21 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: 0.3
• LOG S: -1.9
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8