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

• ChemBase编号: 349173
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1csc2n1cc(n2)c1ccccc1)C)C
• InChI: InChI=1S/C19H18N4OS2/c1-12-10-25-17(20-12)13(2)22(3)18(24)16-11-26-19-21-15(9-23(16)19)14-7-5-4-6-8-14/h4-11,13H,1-3H3
• InChIKey: KLOBJKOMHDZVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-phenylimidazo[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): 3.1991715
• LogD (pH = 7.4): 3.200865
• Log P: 3.2008867
• 摩尔折射率: 115.2593 cm^3
• 极化性: 40.415855 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: 3.11
• LOG S: -5.2
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4