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

• ChemBase编号: 468235
• 分子式: C20H20N4OS2
• 平均质量: 396.529
• 单一同位素质量: 396.10785328
• SMILES: n12c(C(=O)N(Cc3nc(sc3)C)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H20N4OS2/c1-4-14-5-7-15(8-6-14)17-10-24-18(12-27-20(24)22-17)19(25)23(3)9-16-11-26-13(2)21-16/h5-8,10-12H,4,9H2,1-3H3
• InChIKey: AAFKJOPIKAXJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-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): 3.5875247
• LogD (pH = 7.4): 3.59008
• Log P: 3.5901124
• 摩尔折射率: 120.4076 cm^3
• 极化性: 42.176678 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.93
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4