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

• ChemBase编号: 840340
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(noc1C1CCC1)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H22N4O2/c1-10(2)14-16-12(9-20-14)7-19(3)8-13-17-15(21-18-13)11-5-4-6-11/h9-11H,4-8H2,1-3H3
• InChIKey: NFMSDFGVZWPTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-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): 2.8020527
• LogD (pH = 7.4): 2.8179598
• Log P: 2.8181665
• 摩尔折射率: 79.6103 cm^3
• 极化性: 30.095314 Å^3
• 极化表面积: 68.19 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: 1.6
• LOG S: -1.68
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6