1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 322914
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-16(15-12-20-10-11-22-17(20)18-15)19-8-6-14(7-9-19)13-4-2-1-3-5-13/h1-6,10-12H,7-9H2
• InChIKey: CDTZCASFQBXOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 6-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6373127
• LogD (pH = 7.4): 2.6373436
• Log P: 2.6373441
• 摩尔折射率: 99.4938 cm^3
• 极化性: 32.71799 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.39
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2