6-(4-chlorophenyl)-N-(2-hydroxyethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 819837
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n12c(C(=O)N(CCO)CCC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CCO
• InChI: InChI=1S/C17H18ClN3O2S/c1-2-7-20(8-9-22)16(23)15-11-24-17-19-14(10-21(15)17)12-3-5-13(18)6-4-12/h3-6,10-11,22H,2,7-9H2,1H3
• InChIKey: YGSBRTDHVBAUJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.835994
• LogD (pH = 7.4): 2.8375728
• Log P: 2.837593
• 摩尔折射率: 107.3956 cm^3
• 极化性: 37.472805 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.69
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6