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

• ChemBase编号: 508729
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: c12c(noc2CCN(C(=O)c2nccnc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c29-24(20-15-25-12-13-26-20)28-14-11-21-19(16-28)23(27-30-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,12-13,15,22H,11,14,16H2
• InChIKey: QTYZMJPUCIPBGJ-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]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrazine
• 别名: 3-(diphenylmethyl)-5-(2-pyrazinylcarbonyl)-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): 2.6844501
• LogD (pH = 7.4): 2.6844506
• Log P: 2.6844506
• 摩尔折射率: 113.579 cm^3
• 极化性: 42.683994 Å^3
• 极化表面积: 72.12 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: 2.05
• LOG S: -4.48
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4