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

• ChemBase编号: 644100
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-14-11-19-9-8-16(14)12-22(2)13-18-20-17(21-23-18)10-15-6-4-3-5-7-15/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: UNMJWRBIDFZUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3645866
• LogD (pH = 7.4): 3.174388
• Log P: 3.2020013
• 摩尔折射率: 91.387 cm^3
• 极化性: 34.295437 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.93
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6