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

• ChemBase编号: 444554
• 分子式: C18H16N4OS2
• 平均质量: 368.47584
• 单一同位素质量: 368.07655315
• SMILES: c1(nc(on1)CN(Cc1nc(sc1)c1ccccc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N4OS2/c1-22(11-16-20-17(21-23-16)15-8-5-9-24-15)10-14-12-25-18(19-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
• InChIKey: QGHLCVZCCMYEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)-N-{[3-(2-thienyl)-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): 4.063302
• LogD (pH = 7.4): 4.4008827
• Log P: 4.4074435
• 摩尔折射率: 121.2452 cm^3
• 极化性: 39.083294 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.65
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6