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

• ChemBase编号: 433711
• 分子式: C17H14N4OS2
• 平均质量: 354.44926
• 单一同位素质量: 354.06090309
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N4OS2/c1-20(16(22)14-10-21-7-8-23-17(21)19-14)9-13-11-24-15(18-13)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
• InChIKey: JKSJVPOXZVXXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9664621
• LogD (pH = 7.4): 2.9665997
• Log P: 2.9666016
• 摩尔折射率: 116.4126 cm^3
• 极化性: 36.15734 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.95
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4