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

• ChemBase编号: 452103
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H20N4O2/c1-11-7-5-6-8-14(11)17-18-16(13(3)22-17)10-21(4)9-15-12(2)19-23-20-15/h5-8H,9-10H2,1-4H3
• InChIKey: BJAAWWUIXIIQMS-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-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]-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): 1.912073
• LogD (pH = 7.4): 2.196759
• Log P: 2.2019193
• 摩尔折射率: 99.1329 cm^3
• 极化性: 33.628853 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: 2.18
• LOG S: -2.02
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5