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

• ChemBase编号: 850086
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1ccccc1Cl)CC(=C)C
• InChI: InChI=1S/C16H20ClN3O/c1-4-20(10-12(2)3)11-16-18-15(19-21-16)9-13-7-5-6-8-14(13)17/h5-8H,2,4,9-11H2,1,3H3
• InChIKey: BRQUOQGEUMGAKO-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)(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7736378
• LogD (pH = 7.4): 3.9930215
• Log P: 4.0896277
• 摩尔折射率: 86.8882 cm^3
• 极化性: 32.829384 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.62
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6