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

• ChemBase编号: 717397
• 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(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H20ClN3O/c1-14-7-9-15(10-8-14)12-23(2)13-19-21-18(22-24-19)11-16-5-3-4-6-17(16)20/h3-10H,11-13H2,1-2H3
• InChIKey: AHVFHERNYZYWHW-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(4-methylphenyl)methyl]amine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8973804
• LogD (pH = 7.4): 4.9403057
• Log P: 4.9999566
• 摩尔折射率: 98.3487 cm^3
• 极化性: 37.057766 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6