1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 622416
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1nc2n(c1)ccs2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H15FN4O2S/c20-15-4-2-1-3-13(15)18-14-11-23(6-5-16(14)26-22-18)17(25)9-12-10-24-7-8-27-19(24)21-12/h1-4,7-8,10H,5-6,9,11H2
• InChIKey: ZSCDJKPAMHDRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 3-(2-fluorophenyl)-5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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): 2.4397786
• LogD (pH = 7.4): 2.4530709
• Log P: 2.4532433
• 摩尔折射率: 110.3963 cm^3
• 极化性: 37.89082 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.44
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3