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

• ChemBase编号: 580550
• 分子式: C19H17FN4O2S
• 平均质量: 384.4272832
• 单一同位素质量: 384.10562502
• SMILES: n12c(C(=O)N(Cc3onc(c3)CC)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H17FN4O2S/c1-3-14-8-15(26-22-14)9-23(2)18(25)17-11-27-19-21-16(10-24(17)19)12-4-6-13(20)7-5-12/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: FSICNVIJXBBIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0263424
• LogD (pH = 7.4): 3.0279274
• Log P: 3.0279477
• 摩尔折射率: 112.3928 cm^3
• 极化性: 38.325657 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.46
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5