2-(2-methylphenyl)-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase编号: 773596
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)c1c(C)cccc1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-17-7-5-6-10-20(17)24-25-13-18(14-26-24)15-28-12-11-22-21(16-28)23(27-29-22)19-8-3-2-4-9-19/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: WHNFVLYAJYJLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-phenyl-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): 2.949272
• LogD (pH = 7.4): 4.506477
• Log P: 4.769236
• 摩尔折射率: 125.8336 cm^3
• 极化性: 45.253307 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.56
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4