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

• ChemBase编号: 834924
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-20(25-28-24-15)13-26(3)14-21-16(2)27-22(23-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: KJIAUIRHLQIOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-[2-(4-biphenylyl)-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): 3.0461602
• LogD (pH = 7.4): 3.33057
• Log P: 3.3357232
• 摩尔折射率: 119.2279 cm^3
• 极化性: 42.825848 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: 3.87
• LOG S: -4.01
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6