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

• ChemBase编号: 688241
• 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(no3)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H14ClN5O2S/c1-10-19-15(25-21-10)8-22(2)16(24)14-9-26-17-20-13(7-23(14)17)11-3-5-12(18)6-4-11/h3-7,9H,8H2,1-2H3
• InChIKey: DLUONDOWLHUGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-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): 2.8363097
• LogD (pH = 7.4): 2.8378637
• Log P: 2.8378837
• 摩尔折射率: 111.0108 cm^3
• 极化性: 37.84756 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: 2.58
• LOG S: -4.23
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4