N-benzyl-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 832323
• 分子式: C20H16FN3OS
• 平均质量: 365.4239432
• 单一同位素质量: 365.09981137
• SMILES: n12c(C(=O)N(Cc3ccccc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H16FN3OS/c1-23(11-14-6-3-2-4-7-14)19(25)18-13-26-20-22-17(12-24(18)20)15-8-5-9-16(21)10-15/h2-10,12-13H,11H2,1H3
• InChIKey: JSDMVLFYZNBEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-benzyl-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-benzyl-6-(3-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.1
• LOG S: -5.76
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 111.8549 cm^3
• 极化性: 38.68904 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9099333
• LogD (pH = 7.4): 3.9114754
• Log P: 3.911495