N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 659176
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C18H16N4O2S/c23-16(20-10-13-11-25-18-19-8-9-22(13)18)14-6-7-15(21-17(14)24)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,20,23)(H,21,24)
• InChIKey: NIQGQGYGBPNACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16952805
• LogD (pH = 7.4): 0.3677805
• Log P: 0.38244757
• 摩尔折射率: 100.8341 cm^3
• 极化性: 36.961926 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.55
• LOG S: -2.24
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4