1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 353454
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: c1(c(=O)c(cn(c1)Cc1nc2n(c1)CCS2)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2cn3c(n2)SCC3)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C18H15N3O4S/c22-16-14(17(23)24)10-20(8-12-9-21-6-7-26-18(21)19-12)11-15(16)25-13-4-2-1-3-5-13/h1-5,9-11H,6-8H2,(H,23,24)
• InChIKey: XHTRHMAJBVVYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.510145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7353685
• LogD (pH = 7.4): -0.602676
• Log P: 0.9118738
• 摩尔折射率: 97.621 cm^3
• 极化性: 36.7988 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.09
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5