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

• ChemBase编号: 637701
• 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)c1c(Cl)cccc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)C
• InChI: InChI=1S/C19H20ClN3O2S/c1-22(11-19(12-24)7-4-8-19)17(25)16-10-26-18-21-15(9-23(16)18)13-5-2-3-6-14(13)20/h2-3,5-6,9-10,24H,4,7-8,11-12H2,1H3
• InChIKey: GEZMQNDNSVWSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.0705185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9693406
• LogD (pH = 7.4): 2.9707227
• Log P: 2.9707403
• 摩尔折射率: 114.5465 cm^3
• 极化性: 40.438103 Å^3
• 极化表面积: 57.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.68
• 极化表面积: 57.84 Å^2