6-(2-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 462154
• 分子式: C19H17ClN4OS2
• 平均质量: 416.94748
• 单一同位素质量: 416.05323086
• SMILES: n12c(C(=O)N(CCc3c(ncs3)C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)CCc1scnc1C
• InChI: InChI=1S/C19H17ClN4OS2/c1-12-17(27-11-21-12)7-8-23(2)18(25)16-10-26-19-22-15(9-24(16)19)13-5-3-4-6-14(13)20/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: NIIIPBDYWDXLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]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): 3.58237
• LogD (pH = 7.4): 3.5840795
• Log P: 3.5841014
• 摩尔折射率: 120.8927 cm^3
• 极化性: 42.318718 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: 3.12
• LOG S: -5.97
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5