6-(3-chlorophenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 573606
• 分子式: C22H18ClN5OS
• 平均质量: 435.92922
• 单一同位素质量: 435.0920589
• SMILES: n12c(C(=O)N(Cc3nc4c([nH]3)c(ccc4)C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H18ClN5OS/c1-13-5-3-8-16-20(13)26-19(24-16)11-27(2)21(29)18-12-30-22-25-17(10-28(18)22)14-6-4-7-15(23)9-14/h3-10,12H,11H2,1-2H3,(H,24,26)
• InChIKey: QMFYRNAJVSRINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8536825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8972168
• LogD (pH = 7.4): 4.238695
• Log P: 4.2456837
• 摩尔折射率: 129.722 cm^3
• 极化性: 46.979324 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4