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

• ChemBase编号: 677506
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-18(23-26-22-13)11-24(3)12-19-14(2)25-20(21-19)17-10-6-8-15-7-4-5-9-16(15)17/h4-10H,11-12H2,1-3H3
• InChIKey: UAQGXBZMNZZMDT-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-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(1-naphthyl)-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): 2.3906684
• LogD (pH = 7.4): 2.672876
• Log P: 2.6779747
• 摩尔折射率: 110.5419 cm^3
• 极化性: 39.379223 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: 3.15
• LOG S: -2.88
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5