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

• ChemBase编号: 515417
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1nc(no1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1onc(n1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-10-14(8-21(3)9-15-18-11(2)20-23-15)19-16(22-10)12-5-4-6-13(17)7-12/h4-7H,8-9H2,1-3H3
• InChIKey: MZCBOUVMDQLANC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8340933
• LogD (pH = 7.4): 3.057412
• Log P: 3.0611513
• 摩尔折射率: 99.0241 cm^3
• 极化性: 33.756527 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: 3.24
• LOG S: -3.39
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5