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

• ChemBase编号: 374154
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4O/c1-2-22-24-12-16(13-25-22)14-27-11-10-21-20(15-27)23(26-28-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,12-13H,2,10-11,14-15H2,1H3
• InChIKey: JBCPOZZLJHDTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 5-[(2-ethylpyrimidin-5-yl)methyl]-3-(1-naphthyl)-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): 2.4015398
• LogD (pH = 7.4): 3.8749785
• Log P: 4.0759296
• 摩尔折射率: 111.0828 cm^3
• 极化性: 44.34118 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: 2.46
• LOG S: -2.99
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4