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

• ChemBase编号: 711647
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)C)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1onc(n1)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-5-6-22-14(9)15-17-12(10(2)20-15)7-19(4)8-13-16-11(3)18-21-13/h5-6H,7-8H2,1-4H3
• InChIKey: BWSJWLSWJSNQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]-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): 2.4188812
• LogD (pH = 7.4): 2.6328602
• Log P: 2.636401
• 摩尔折射率: 96.1504 cm^3
• 极化性: 32.329857 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: 2.51
• LOG S: -2.66
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5