6-(4-chlorophenyl)-N-methyl-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 548292
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: n12c(C(=O)N(CCC(C)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC(CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C18H20ClN3OS/c1-12(2)8-9-21(3)17(23)16-11-24-18-20-15(10-22(16)18)13-4-6-14(19)7-5-13/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: OCWLHTKXZOKUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.257676
• LogD (pH = 7.4): 4.2592626
• Log P: 4.2592826
• 摩尔折射率: 110.2529 cm^3
• 极化性: 38.676067 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.09
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4