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

• ChemBase编号: 314073
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O2/c1-14-18(23-21(27-14)16-8-10-17(22)11-9-16)12-26(2)13-19-24-20(25-28-19)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
• InChIKey: ZIQGYAWFKFIFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-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): 4.434441
• LogD (pH = 7.4): 4.893945
• Log P: 4.904491
• 摩尔折射率: 129.8108 cm^3
• 极化性: 42.240765 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.49
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6