N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 448974
• 分子式: C15H12ClN5OS
• 平均质量: 345.80668
• 单一同位素质量: 345.04510871
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H12ClN5OS/c1-20(14(22)12-7-21-4-5-23-15(21)19-12)8-13-17-10-3-2-9(16)6-11(10)18-13/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: BTWKPKCDYALSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0850728
• LogD (pH = 7.4): 2.1638825
• Log P: 2.165036
• 摩尔折射率: 99.6671 cm^3
• 极化性: 34.30988 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.79
• LOG S: -5.21
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3