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

• ChemBase编号: 526465
• 分子式: C19H18FN5O2S
• 平均质量: 399.4419232
• 单一同位素质量: 399.11652406
• SMILES: n12c(C(=O)N(Cc3nc(no3)C(C)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H18FN5O2S/c1-11(2)17-22-16(27-23-17)9-24(3)18(26)15-10-28-19-21-14(8-25(15)19)12-5-4-6-13(20)7-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: RSLXGPZJLRDWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 3.6047587
• LogD (pH = 7.4): 3.6062782
• Log P: 3.6062975
• 摩尔折射率: 115.6238 cm^3
• 极化性: 39.322525 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: 2.91
• LOG S: -4.6
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5