methyl 2-{1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 451355
• 分子式: C19H17FN4O4S
• 平均质量: 416.4260832
• 单一同位素质量: 416.09545426
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C19H17FN4O4S/c1-28-16(25)8-14-17(26)21-6-7-23(14)18(27)15-10-29-19-22-13(9-24(15)19)11-4-2-3-5-12(11)20/h2-5,9-10,14H,6-8H2,1H3,(H,21,26)
• InChIKey: DNGDPPODBUSPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl (1-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.12633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98184097
• LogD (pH = 7.4): 0.983044
• Log P: 0.9830601
• 摩尔折射率: 113.3752 cm^3
• 极化性: 39.69826 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4