5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 348003
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H15N5O2S/c24-17(13-11-22-9-10-26-18(22)19-13)23-8-4-7-14(23)16-20-15(21-25-16)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2
• InChIKey: SEAHQBPNQODHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.1342075
• LogD (pH = 7.4): 3.134238
• Log P: 3.1342385
• 摩尔折射率: 119.2653 cm^3
• 极化性: 36.477444 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0