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

• ChemBase编号: 793462
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: n12c(C(=O)N(Cc3nc(no3)C3CC3)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H16FN5O2S/c1-24(9-16-22-17(23-27-16)11-6-7-11)18(26)15-10-28-19-21-14(8-25(15)19)12-4-2-3-5-13(12)20/h2-5,8,10-11H,6-7,9H2,1H3
• InChIKey: ALKAIBDXKBPHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-(2-fluorophenyl)-N-methylimidazo[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): 3.1346486
• LogD (pH = 7.4): 3.135848
• Log P: 3.1358633
• 摩尔折射率: 113.8216 cm^3
• 极化性: 38.613724 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: 2.49
• LOG S: -4.22
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5