methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 665906
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: n1c(scc1CN(Cc1nc(no1)CCC)C)c1sccc1
• Canonical SMILES: CCCc1noc(n1)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H18N4OS2/c1-3-5-13-17-14(20-18-13)9-19(2)8-11-10-22-15(16-11)12-6-4-7-21-12/h4,6-7,10H,3,5,8-9H2,1-2H3
• InChIKey: YHUWFFSISKGDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: N-methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5021172
• LogD (pH = 7.4): 3.6313887
• Log P: 3.633313
• 摩尔折射率: 99.6864 cm^3
• 极化性: 34.27614 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.85
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5