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

• ChemBase编号: 398112
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n12c(C(=O)NC(COC)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: COCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C17H18ClN3O2S/c1-3-13(9-23-2)19-16(22)15-10-24-17-20-14(8-21(15)17)11-4-6-12(18)7-5-11/h4-8,10,13H,3,9H2,1-2H3,(H,19,22)
• InChIKey: YMLBWXFMDYHBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.315181
• LogD (pH = 7.4): 3.3167899
• Log P: 3.3168106
• 摩尔折射率: 106.9203 cm^3
• 极化性: 37.543957 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.34
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4