5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 854808
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n2c(nc1C)scc2)CN1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC1c1onc(n1)C(C)C)ccs2
• InChI: InChI=1S/C16H21N5OS/c1-10(2)14-18-15(22-19-14)12-5-4-6-20(12)9-13-11(3)17-16-21(13)7-8-23-16/h7-8,10,12H,4-6,9H2,1-3H3
• InChIKey: FTMZRRDECGTOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0365586
• LogD (pH = 7.4): 2.8199902
• Log P: 2.848907
• 摩尔折射率: 102.1919 cm^3
• 极化性: 33.92327 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.01
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4