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

• ChemBase编号: 527097
• 分子式: C17H14FN5O2S
• 平均质量: 371.3887632
• 单一同位素质量: 371.08522393
• SMILES: n12c(C(=O)N(Cc3nc(no3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H14FN5O2S/c1-10-19-15(25-21-10)8-22(2)16(24)14-9-26-17-20-13(7-23(14)17)11-4-3-5-12(18)6-11/h3-7,9H,8H2,1-2H3
• InChIKey: LMCCNKOWYGMBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-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-(3-fluorophenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-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): 2.419127
• LogD (pH = 7.4): 2.4206467
• Log P: 2.4206662
• 摩尔折射率: 106.4224 cm^3
• 极化性: 35.665104 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: 2.03
• LOG S: -3.64
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4