6-(3-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 821017
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: n12c(C(=O)N(Cc3nocc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H13FN4O2S/c1-21(8-13-5-6-24-20-13)16(23)15-10-25-17-19-14(9-22(15)17)11-3-2-4-12(18)7-11/h2-7,9-10H,8H2,1H3
• InChIKey: ILXFAQDFDWQRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-(3-isoxazolylmethyl)-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): 2.3559608
• LogD (pH = 7.4): 2.3574927
• Log P: 2.3575122
• 摩尔折射率: 102.7747 cm^3
• 极化性: 34.74281 Å^3
• 极化表面积: 63.64 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: 2.08
• LOG S: -4.42
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4