1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 405368
• 分子式: C23H18ClN3OS
• 平均质量: 419.92652
• 单一同位素质量: 419.08591089
• SMILES: n12c(C(=O)N3CC=C(CC3)c3ccccc3)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H18ClN3OS/c24-19-8-6-18(7-9-19)20-14-27-21(15-29-23(27)25-20)22(28)26-12-10-17(11-13-26)16-4-2-1-3-5-16/h1-10,14-15H,11-13H2
• InChIKey: DOZFPDYENIVKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 6-(4-chlorophenyl)-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)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): 4.8070292
• LogD (pH = 7.4): 4.808595
• Log P: 4.808615
• 摩尔折射率: 129.3123 cm^3
• 极化性: 45.53087 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 4.98
• LOG S: -7.67
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3