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

• ChemBase编号: 616693
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c12c(noc1CCN(C2)c1nccnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C23H20N4O/c1-3-7-17(8-4-1)22(18-9-5-2-6-10-18)23-19-16-27(14-11-20(19)28-26-23)21-15-24-12-13-25-21/h1-10,12-13,15,22H,11,14,16H2
• InChIKey: LWGCRIARQNCPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine
• 别名: 3-(diphenylmethyl)-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): 3.7030036
• LogD (pH = 7.4): 3.7031078
• Log P: 3.7031093
• 摩尔折射率: 109.8213 cm^3
• 极化性: 40.909615 Å^3
• 极化表面积: 55.05 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: 3.64
• LOG S: -5.0
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4