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

• ChemBase编号: 850575
• 分子式: C17H14ClN5O2S
• 平均质量: 387.84336
• 单一同位素质量: 387.05567339
• SMILES: n12c(C(=O)N(Cc3nnc(o3)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H14ClN5O2S/c1-10-20-21-15(25-10)8-22(2)16(24)14-9-26-17-19-13(7-23(14)17)11-3-5-12(18)6-4-11/h3-7,9H,8H2,1-2H3
• InChIKey: JHHWCSYRWFYLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 1.5489156
• LogD (pH = 7.4): 1.5504886
• Log P: 1.5505087
• 摩尔折射率: 111.1366 cm^3
• 极化性: 37.847954 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.94
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4