6-(4-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 650498
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: n12c(C(=O)N(CC3(CO)CCC3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H20ClN3O2S/c1-22(11-19(12-24)7-2-8-19)17(25)16-10-26-18-21-15(9-23(16)18)13-3-5-14(20)6-4-13/h3-6,9-10,24H,2,7-8,11-12H2,1H3
• InChIKey: IUWRCCSHFCTOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9691358
• LogD (pH = 7.4): 2.97072
• Log P: 2.9707403
• 摩尔折射率: 114.5465 cm^3
• 极化性: 40.4248 Å^3
• 极化表面积: 57.84 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: 3.18
• LOG S: -4.76
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5