6-phenyl-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 328869
• 分子式: C21H17N3OS
• 平均质量: 359.44418
• 单一同位素质量: 359.10923318
• SMILES: n12c(C(=O)NC3(CC3)c3ccccc3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H17N3OS/c25-19(23-21(11-12-21)16-9-5-2-6-10-16)18-14-26-20-22-17(13-24(18)20)15-7-3-1-4-8-15/h1-10,13-14H,11-12H2,(H,23,25)
• InChIKey: JAIOSPVACGYCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-phenyl-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-phenyl-N-(1-phenylcyclopropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.885531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.93283
• LogD (pH = 7.4): 3.9344296
• Log P: 3.9344504
• 摩尔折射率: 113.8426 cm^3
• 极化性: 40.158546 Å^3
• 极化表面积: 46.4 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.24
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4