3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 619033
• 分子式: C17H15FN2OS
• 平均质量: 314.3772032
• 单一同位素质量: 314.08891233
• SMILES: c12c(noc1CCN(C2)Cc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ccsc1
• InChI: InChI=1S/C17H15FN2OS/c18-15-4-2-1-3-13(15)17-14-10-20(7-5-16(14)21-19-17)9-12-6-8-22-11-12/h1-4,6,8,11H,5,7,9-10H2
• InChIKey: RGTCQYJXGUJOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8825212
• LogD (pH = 7.4): 3.4325337
• Log P: 3.691069
• 摩尔折射率: 86.0392 cm^3
• 极化性: 33.242172 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.42
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3