2-(2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 479464
• 分子式: C20H16F2N4OS
• 平均质量: 398.4290464
• 单一同位素质量: 398.10128859
• SMILES: c12c(noc1CCN(C2)Cc1n(c2nccs2)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(ccc1F)c1noc2c1CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H16F2N4OS/c21-16-4-3-13(10-17(16)22)19-15-12-25(8-5-18(15)27-24-19)11-14-2-1-7-26(14)20-23-6-9-28-20/h1-4,6-7,9-10H,5,8,11-12H2
• InChIKey: ZDWPKYFEFDAYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 3-(3,4-difluorophenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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): 2.6773608
• LogD (pH = 7.4): 4.1032376
• Log P: 4.277891
• 摩尔折射率: 113.4614 cm^3
• 极化性: 39.37936 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.4
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4