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

• ChemBase编号: 378709
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C14H18ClN3O2/c1-18(7-8-19-2)10-14-16-13(17-20-14)9-11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3
• InChIKey: HJVWJCUKYKLGBK-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-methoxyethyl)methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-methoxyethyl)methylamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7268966
• LogD (pH = 7.4): 2.6161005
• Log P: 2.6552427
• 摩尔折射率: 79.7384 cm^3
• 极化性: 30.112865 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6