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

• ChemBase编号: 396992
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(noc1CN(Cc1ccccc1)C)C1COCC1
• Canonical SMILES: CN(Cc1onc(n1)C1COCC1)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-18(9-12-5-3-2-4-6-12)10-14-16-15(17-20-14)13-7-8-19-11-13/h2-6,13H,7-11H2,1H3
• InChIKey: CPDUREAKUHLXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1107562
• LogD (pH = 7.4): 2.1072378
• Log P: 2.1597965
• 摩尔折射率: 77.7765 cm^3
• 极化性: 29.330969 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5