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

• ChemBase编号: 753932
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n12c(C(=O)N(CCO)CCC)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)CCO
• InChI: InChI=1S/C19H23N3O2S/c1-3-9-21(10-11-23)18(24)17-13-25-19-20-16(12-22(17)19)15-7-5-14(4-2)6-8-15/h5-8,12-13,23H,3-4,9-11H2,1-2H3
• InChIKey: MCESKVFJAKBYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-(2-hydroxyethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-(2-hydroxyethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-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): 3.1899297
• LogD (pH = 7.4): 3.191518
• Log P: 3.1915383
• 摩尔折射率: 112.233 cm^3
• 极化性: 39.191902 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.0
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7