2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine

• ChemBase编号: 550819
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c12c(noc1CCN(C2)c1nccnc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)c1cnccn1
• InChI: InChI=1S/C22H18N4O/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)22-19-15-26(13-10-20(19)27-25-22)21-14-23-11-12-24-21/h1-9,11-12,14H,10,13,15H2
• InChIKey: YFSWQELJAGUHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• IUPAC传统名: 2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• 别名: 3-biphenyl-4-yl-5-pyrazin-2-yl-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): 3.7408054
• LogD (pH = 7.4): 3.7409089
• Log P: 3.74091
• 摩尔折射率: 105.7388 cm^3
• 极化性: 41.93252 Å^3
• 极化表面积: 55.05 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: 3.36
• LOG S: -4.65
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3