3-[(2-chlorophenyl)methyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 347207
• 分子式: C17H15ClN4O2S
• 平均质量: 374.8446
• 单一同位素质量: 374.06042442
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccccc1Cl)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H15ClN4O2S/c18-14-4-2-1-3-11(14)7-12-8-15(24-21-12)16(23)19-9-13-10-22-5-6-25-17(22)20-13/h1-4,8,10H,5-7,9H2,(H,19,23)
• InChIKey: KDCUDXZSQDKDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-(2-chlorobenzyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.286687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.652234
• LogD (pH = 7.4): 2.6936643
• Log P: 2.694271
• 摩尔折射率: 97.8791 cm^3
• 极化性: 36.634014 Å^3
• 极化表面积: 72.95 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: 2.87
• LOG S: -5.79
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5