N-(2,2-dimethyloxan-4-yl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 612522
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n12c(C(=O)NC3CC(OCC3)(C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H20FN3O2S/c1-19(2)9-14(6-7-25-19)21-17(24)16-11-26-18-22-15(10-23(16)18)12-4-3-5-13(20)8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,21,24)
• InChIKey: PWZYTKFDSOEPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1192465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6200836
• LogD (pH = 7.4): 2.6216633
• Log P: 2.6216836
• 摩尔折射率: 109.8781 cm^3
• 极化性: 38.29759 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.09
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3