N-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 690173
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: n12c(C(=O)N3CC(NC(=O)C)CC3)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O2S/c1-11(24)20-14-6-7-22(8-14)17(25)16-10-26-18-21-15(9-23(16)18)12-2-4-13(19)5-3-12/h2-5,9-10,14H,6-8H2,1H3,(H,20,24)
• InChIKey: RXANVTXIRONCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0583725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.616832
• LogD (pH = 7.4): 1.6184092
• Log P: 1.6184293
• 摩尔折射率: 111.7909 cm^3
• 极化性: 39.19446 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3