N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide

• ChemBase编号: 660870
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cc1nc2n(c1)ccs2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N4OS2/c1-9(14-10(2)22-11(3)16-14)18(4)13(20)7-12-8-19-5-6-21-15(19)17-12/h5-6,8-9H,7H2,1-4H3
• InChIKey: UXAKECJUXHIBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2428799
• LogD (pH = 7.4): 2.259472
• Log P: 2.2596865
• 摩尔折射率: 99.3533 cm^3
• 极化性: 33.33297 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: 2.53
• LOG S: -3.8
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4