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

• ChemBase编号: 437654
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c12c(noc2CCN(C1)c1ncccn1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C23H20N4O/c1-3-8-17(9-4-1)21(18-10-5-2-6-11-18)22-19-16-27(15-12-20(19)28-26-22)23-24-13-7-14-25-23/h1-11,13-14,21H,12,15-16H2
• InChIKey: JTACVZWQMUMQLJ-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]pyrimidine
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 3-(diphenylmethyl)-5-pyrimidin-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): 4.2972817
• LogD (pH = 7.4): 4.2992473
• Log P: 4.299272
• 摩尔折射率: 110.4319 cm^3
• 极化性: 40.912968 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: 4.4
• LOG S: -5.64
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4