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

• ChemBase编号: 709178
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: n1c(noc1C)CN(Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-3-17(9-13-15-10(2)18-16-13)8-11-4-6-12(14)7-5-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: SEAWSZBGIMQLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chlorophenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(4-chlorophenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (4-chlorobenzyl)ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.514618
• LogD (pH = 7.4): 3.0309765
• Log P: 3.0438163
• 摩尔折射率: 73.3342 cm^3
• 极化性: 27.556423 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.67
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5