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

• ChemBase编号: 653995
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10-14(20-23-19-10)8-21(3)9-15-11(2)22-16(18-15)12-6-4-5-7-13(12)17/h4-7H,8-9H2,1-3H3
• InChIKey: IIVFITSFEFNZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0081851
• LogD (pH = 7.4): 2.2875147
• Log P: 2.2925425
• 摩尔折射率: 98.8965 cm^3
• 极化性: 33.777946 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.33
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5