methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 765870
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)c1ccc(cc1)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H19N5OS/c1-12-4-6-14(7-5-12)17-15(23-8-9-25-18(23)20-17)10-22(3)11-16-19-13(2)24-21-16/h4-9H,10-11H2,1-3H3
• InChIKey: KIMFQTDVPOAGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-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): 3.117889
• LogD (pH = 7.4): 3.4502366
• Log P: 3.456637
• 摩尔折射率: 110.9181 cm^3
• 极化性: 38.192745 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.34
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5