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

• ChemBase编号: 791713
• 分子式: C16H16ClN3O2S
• 平均质量: 349.83514
• 单一同位素质量: 349.06517545
• SMILES: n12c(C(=O)N[C@H](CO)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC[C@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CO
• InChI: InChI=1S/C16H16ClN3O2S/c1-2-12(8-21)18-15(22)14-9-23-16-19-13(7-20(14)16)10-3-5-11(17)6-4-10/h3-7,9,12,21H,2,8H2,1H3,(H,18,22)/t12-/m0/s1
• InChIKey: WVHKHSICYJCQLV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[(1S)-1-(hydroxymethyl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.798769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6720555
• LogD (pH = 7.4): 2.6736634
• Log P: 2.673684
• 摩尔折射率: 102.1691 cm^3
• 极化性: 35.63689 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: 3.7
• LOG S: -4.91
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5