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

• ChemBase编号: 486723
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c12c(noc1CCN(C2)Cc1nc(ncc1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O/c1-2-24-26-14-12-21(27-24)16-29-15-13-23-22(17-29)25(28-30-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-12,14H,2,13,15-17H2,1H3
• InChIKey: BTRWUVMJLCQPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 3-biphenyl-4-yl-5-[(2-ethylpyrimidin-4-yl)methyl]-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): 3.979469
• LogD (pH = 7.4): 4.8535886
• Log P: 4.8911247
• 摩尔折射率: 119.2466 cm^3
• 极化性: 47.798622 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.54
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5