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

• ChemBase编号: 770916
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1CN(Cc1ccc(cc1)C)C)C1COCC1
• Canonical SMILES: CN(Cc1onc(n1)C1COCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O2/c1-12-3-5-13(6-4-12)9-19(2)10-15-17-16(18-21-15)14-7-8-20-11-14/h3-6,14H,7-11H2,1-2H3
• InChIKey: QRRTWAWNBAGSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methylphenyl)methyl]{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methylphenyl)methyl]{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methylphenyl)-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): 1.5591648
• LogD (pH = 7.4): 2.600251
• Log P: 2.6596034
• 摩尔折射率: 82.8177 cm^3
• 极化性: 31.093523 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: 2.08
• LOG S: -2.06
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5