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

• ChemBase编号: 654915
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(onc1CC(C)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H21N3O/c1-12(2)9-14-16-15(19-17-14)11-18(3)10-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
• InChIKey: IYOSEVLUXQUBKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4482806
• LogD (pH = 7.4): 3.453201
• Log P: 3.506984
• 摩尔折射率: 77.5573 cm^3
• 极化性: 29.3634 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6