N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 359324
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2S/c1-2-23-9-12(6-17(23)25)8-21-18(26)16-11-27-19-22-15(10-24(16)19)13-4-3-5-14(20)7-13/h3-5,7,10-12H,2,6,8-9H2,1H3,(H,21,26)
• InChIKey: CZNLYIKGRRFATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.005374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4510499
• LogD (pH = 7.4): 1.4526284
• Log P: 1.4526485
• 摩尔折射率: 112.289 cm^3
• 极化性: 38.835815 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 2.9
• LOG S: -4.59
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4