ethyl 2-{4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholin-3-yl}acetate

• ChemBase编号: 682874
• 分子式: C20H20FN3O4S
• 平均质量: 417.4539032
• 单一同位素质量: 417.11585536
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O4S/c1-2-28-18(25)9-15-11-27-8-7-23(15)19(26)17-12-29-20-22-16(10-24(17)20)13-3-5-14(21)6-4-13/h3-6,10,12,15H,2,7-9,11H2,1H3
• InChIKey: ZAQRVDJPMNUXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl (4-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-morpholinyl)acetate

理论计算性质

JChem

• LogD (pH = 5.5): 2.2443871
• LogD (pH = 7.4): 2.2459664
• Log P: 2.2459867
• 摩尔折射率: 116.2887 cm^3
• 极化性: 40.9678 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.06
• LOG S: -3.8
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0