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

• ChemBase编号: 844922
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: n12c(C(=O)N(Cc3nc(on3)C)CC)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C18H16FN5O2S/c1-3-23(9-16-20-11(2)26-22-16)17(25)15-10-27-18-21-14(8-24(15)18)12-6-4-5-7-13(12)19/h4-8,10H,3,9H2,1-2H3
• InChIKey: RYGFVBAEHHMSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(2-fluorophenyl)-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): 2.76924
• LogD (pH = 7.4): 2.770435
• Log P: 2.7704504
• 摩尔折射率: 111.171 cm^3
• 极化性: 37.498367 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.61
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5