6-(3-chlorophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 537100
• 分子式: C18H15ClN4OS2
• 平均质量: 402.9209
• 单一同位素质量: 402.0375808
• SMILES: n12c(C(=O)N(Cc3nc(cs3)C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C18H15ClN4OS2/c1-11-9-25-16(20-11)8-22(2)17(24)15-10-26-18-21-14(7-23(15)18)12-4-3-5-13(19)6-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: KCEDEHYUBBJQHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.234443
• LogD (pH = 7.4): 3.2361455
• Log P: 3.2361672
• 摩尔折射率: 115.5702 cm^3
• 极化性: 40.470833 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.51
• LOG S: -5.95
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4