methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 747793
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(onc1CC(C)C)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)6-13-17-14(21-18-13)8-19(5)7-12-9-20-15(16-12)11(3)4/h9-11H,6-8H2,1-5H3
• InChIKey: MJHVTEUYOZCROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl){[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9801075
• LogD (pH = 7.4): 3.058769
• Log P: 3.05987
• 摩尔折射率: 81.3866 cm^3
• 极化性: 30.8136 Å^3
• 极化表面积: 68.19 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: 2.08
• LOG S: -2.1
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7