6-(2-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 444716
• 分子式: C18H14ClN3O2S
• 平均质量: 371.84066
• 单一同位素质量: 371.04952538
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H14ClN3O2S/c1-11-6-7-12(24-11)8-20-17(23)16-10-25-18-21-15(9-22(16)18)13-4-2-3-5-14(13)19/h2-7,9-10H,8H2,1H3,(H,20,23)
• InChIKey: XXRDELDYICQNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[(5-methyl-2-furyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.793299
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4075487
• LogD (pH = 7.4): 3.4089518
• Log P: 3.4089696
• 摩尔折射率: 109.0872 cm^3
• 极化性: 37.725513 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.4
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 4