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

• ChemBase编号: 327864
• 分子式: C21H16ClN5OS
• 平均质量: 421.90264
• 单一同位素质量: 421.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H16ClN5OS/c1-26-17-9-5-4-8-15(17)24-19(26)10-23-20(28)18-12-29-21-25-16(11-27(18)21)13-6-2-3-7-14(13)22/h2-9,11-12H,10H2,1H3,(H,23,28)
• InChIKey: JLVZRZRALUKEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6364934
• LogD (pH = 7.4): 3.7309074
• Log P: 3.7322624
• 摩尔折射率: 124.6808 cm^3
• 极化性: 45.14862 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.08
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4