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

• ChemBase编号: 701242
• 分子式: C14H18ClN5OS
• 平均质量: 339.84362
• 单一同位素质量: 339.0920589
• SMILES: n1c2n(c(c1Cl)CN(Cc1nc(on1)CCC)CC)ccs2
• Canonical SMILES: CCCc1onc(n1)CN(Cc1c(Cl)nc2n1ccs2)CC
• InChI: InChI=1S/C14H18ClN5OS/c1-3-5-12-16-11(18-21-12)9-19(4-2)8-10-13(15)17-14-20(10)6-7-22-14/h6-7H,3-5,8-9H2,1-2H3
• InChIKey: ZBLMZVSCTHIAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(ethyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(ethyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1663399
• LogD (pH = 7.4): 3.1890464
• Log P: 3.1893437
• 摩尔折射率: 100.9553 cm^3
• 极化性: 33.052296 Å^3
• 极化表面积: 59.46 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: 2.74
• LOG S: -3.01
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7