6-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 381967
• 分子式: C17H14ClN5O2S
• 平均质量: 387.84336
• 单一同位素质量: 387.05567339
• SMILES: n12c(C(=O)N(Cc3nc(on3)C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)C
• InChI: InChI=1S/C17H14ClN5O2S/c1-10-19-15(21-25-10)8-22(2)16(24)14-9-26-17-20-13(7-23(14)17)11-5-3-4-6-12(11)18/h3-7,9H,8H2,1-2H3
• InChIKey: YLZBZVZBFZKOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.83651
• LogD (pH = 7.4): 2.8378663
• Log P: 2.8378837
• 摩尔折射率: 111.0108 cm^3
• 极化性: 37.86095 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4