N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide

• ChemBase编号: 392404
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(C(=O)N(CC(=O)NCCCC)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O2S/c1-3-4-9-21-17(25)11-23(2)18(26)16-12-27-19-22-15(10-24(16)19)13-5-7-14(20)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,25)
• InChIKey: DCWDNZPHVGFPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide
• IUPAC传统名: N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4040365
• LogD (pH = 7.4): 2.4056175
• Log P: 2.4056377
• 摩尔折射率: 113.9194 cm^3
• 极化性: 39.55063 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.35
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7