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

• ChemBase编号: 372276
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1c(noc1CN(Cc1ccc(cc1)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClN3O/c1-3-14-7-9-15(10-8-14)12-23(2)13-18-21-19(22-24-18)16-5-4-6-17(20)11-16/h4-11H,3,12-13H2,1-2H3
• InChIKey: UVYJWNWQXAWGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8742726
• LogD (pH = 7.4): 5.2890673
• Log P: 5.457418
• 摩尔折射率: 109.0145 cm^3
• 极化性: 37.826412 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.06
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5