3-(3-fluorophenyl)-5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 675574
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(noc2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H15FN4O2S/c1-11-17(24-7-8-27-19(24)21-11)18(25)23-6-5-15-14(10-23)16(22-26-15)12-3-2-4-13(20)9-12/h2-4,7-9H,5-6,10H2,1H3
• InChIKey: HECYRFDLUKCMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1377776
• LogD (pH = 7.4): 2.1385884
• Log P: 2.1385987
• 摩尔折射率: 111.1859 cm^3
• 极化性: 37.613728 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.04
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2