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

• ChemBase编号: 746893
• 分子式: C18H18ClN3O3S
• 平均质量: 391.87182
• 单一同位素质量: 391.07574013
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H18ClN3O3S/c1-2-21(14-8-25-9-16(14)23)17(24)15-10-26-18-20-13(7-22(15)18)11-4-3-5-12(19)6-11/h3-7,10,14,16,23H,2,8-9H2,1H3/t14-,16-/m0/s1
• InChIKey: IFXBRGFJOWCPAH-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2145305
• LogD (pH = 7.4): 2.2160842
• Log P: 2.2161043
• 摩尔折射率: 111.2865 cm^3
• 极化性: 39.30712 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.5
• LOG S: -4.19
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4