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

• ChemBase编号: 618912
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1ccccc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN3O/c1-2-23(13-15-8-4-3-5-9-15)14-19-21-18(22-24-19)12-16-10-6-7-11-17(16)20/h3-11H,2,12-14H2,1H3
• InChIKey: WFFZBBASJOAUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)ethylamine
• IUPAC传统名: benzyl({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)ethylamine
• 别名: N-benzyl-N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5571673
• LogD (pH = 7.4): 4.7581124
• Log P: 4.8499336
• 摩尔折射率: 98.0561 cm^3
• 极化性: 37.13509 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: 4.17
• LOG S: -3.42
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6