[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 685060
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1CC)CN(Cc1ccc(OCc2ncccc2)cc1)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-18-21-19(25-22-18)13-23(2)12-15-7-9-17(10-8-15)24-14-16-6-4-5-11-20-16/h4-11H,3,12-14H2,1-2H3
• InChIKey: IZPWREURRPNOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[4-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2837598
• LogD (pH = 7.4): 3.1932874
• Log P: 3.2339141
• 摩尔折射率: 96.8044 cm^3
• 极化性: 36.888294 Å^3
• 极化表面积: 64.28 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: 2.45
• LOG S: -1.45
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8