4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 858799
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)C(C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O2S/c1-11(2)18-21-15(10-26-18)19(24)23-8-7-16-13(9-23)17(22-25-16)12-5-3-4-6-14(12)20/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: VKTASRBYNSWAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-isopropyl-1,3-thiazole
• 别名: 3-(2-fluorophenyl)-5-[(2-isopropyl-1,3-thiazol-4-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): 3.6784506
• LogD (pH = 7.4): 3.6784525
• Log P: 3.6784525
• 摩尔折射率: 97.741 cm^3
• 极化性: 37.41209 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2