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

• ChemBase编号: 586756
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1nc2n(c1)ccs2
• InChI: InChI=1S/C15H16N4O2S/c1-9-13(10(2)21-17-9)12-4-3-5-19(12)14(20)11-8-18-6-7-22-15(18)16-11/h6-8,12H,3-5H2,1-2H3
• InChIKey: FZKJIZYBMDAXEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3625362
• LogD (pH = 7.4): 1.3626071
• Log P: 1.3626081
• 摩尔折射率: 95.0192 cm^3
• 极化性: 30.647963 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.96
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2