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

• ChemBase编号: 857170
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1onc(n1)Cc1ccccc1Cl)C)CC
• InChI: InChI=1S/C17H25ClN4O/c1-4-22(5-2)11-10-21(3)13-17-19-16(20-23-17)12-14-8-6-7-9-15(14)18/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: BABUUNNQWYXMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(diethylamino)ethyl]methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(diethylamino)ethyl]methylamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N',N'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.054723427
• LogD (pH = 7.4): 1.2266902
• Log P: 3.4747443
• 摩尔折射率: 96.2112 cm^3
• 极化性: 36.44018 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -1.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6