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

• ChemBase编号: 442527
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCCC1COCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCC1COCC1
• InChI: InChI=1S/C18H18ClN3O2S/c19-14-3-1-13(2-4-14)15-9-22-16(11-25-18(22)21-15)17(23)20-7-5-12-6-8-24-10-12/h1-4,9,11-12H,5-8,10H2,(H,20,23)
• InChIKey: NYGZGLGRMLDOPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8448377
• LogD (pH = 7.4): 2.8464549
• Log P: 2.8464754
• 摩尔折射率: 110.2275 cm^3
• 极化性: 38.65925 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.54
• LOG S: -4.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5