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

• ChemBase编号: 429490
• 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(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C19H20ClN3O/c1-23(12-11-15-7-3-2-4-8-15)14-19-21-18(22-24-19)13-16-9-5-6-10-17(16)20/h2-10H,11-14H2,1H3
• InChIKey: MUIJKODWXRGERT-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)(methyl)(2-phenylethyl)amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(2-phenylethyl)amine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0464547
• LogD (pH = 7.4): 4.5521793
• Log P: 4.7744493
• 摩尔折射率: 98.0625 cm^3
• 极化性: 37.060837 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: 3.98
• LOG S: -3.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7