{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 784068
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN(CCC1CCOCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCC1CCOCC1
• InChI: InChI=1S/C17H22ClN3O2/c1-21(8-5-13-6-9-22-10-7-13)12-16-19-17(20-23-16)14-3-2-4-15(18)11-14/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: PEEZPWFSXNEPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2296852
• LogD (pH = 7.4): 2.9643955
• Log P: 3.5013146
• 摩尔折射率: 102.7312 cm^3
• 极化性: 35.64891 Å^3
• 极化表面积: 51.39 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: 2.92
• LOG S: -2.65
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6