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

• ChemBase编号: 728738
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c12c(noc1CCN(C2)Cc1sc(nc1)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H21FN4OS/c21-15-5-3-4-14(10-15)19-17-13-24(9-6-18(17)26-23-19)12-16-11-22-20(27-16)25-7-1-2-8-25/h3-5,10-11H,1-2,6-9,12-13H2
• InChIKey: GBYQHZKKAAHQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1742036
• LogD (pH = 7.4): 3.6778114
• Log P: 3.8999505
• 摩尔折射率: 105.3688 cm^3
• 极化性: 40.145676 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.38
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4