6-(3-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 732007
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n12c(C(=O)NC(C(C)C)CO)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: OCC(C(C)C)NC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN3O2S/c1-10(2)14(8-22)19-16(23)15-9-24-17-20-13(7-21(15)17)11-4-3-5-12(18)6-11/h3-7,9-10,14,22H,8H2,1-2H3,(H,19,23)
• InChIKey: HQJJHGNNRYBHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[1-(hydroxymethyl)-2-methylpropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.791108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.037047
• LogD (pH = 7.4): 3.0386364
• Log P: 3.0386567
• 摩尔折射率: 106.6407 cm^3
• 极化性: 37.472725 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 4.04
• LOG S: -5.3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5