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

• ChemBase编号: 417480
• 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)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H16N4O2S/c23-16(19-10-13-11-22-8-9-25-18(22)20-13)14-6-7-15(21-17(14)24)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,19,23)(H,21,24)
• InChIKey: ONUQVXGVQXMSKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.10972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.069103
• LogD (pH = 7.4): 1.1098439
• Log P: 1.1111509
• 摩尔折射率: 98.9299 cm^3
• 极化性: 36.847637 Å^3
• 极化表面积: 76.02 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: 0.41
• LOG S: -2.12
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4