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

• ChemBase编号: 363613
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(noc1CCN(C2)CCn1c(ncc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nccn1CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H24N4O/c1-2-22-24-11-13-27(22)15-14-26-12-10-21-20(16-26)23(25-28-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,11,13H,2,10,12,14-16H2,1H3
• InChIKey: NUCTWMVDLTXCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-imidazole
• IUPAC传统名: 2-ethyl-1-{2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}imidazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55054206
• LogD (pH = 7.4): 2.8066971
• Log P: 3.763456
• 摩尔折射率: 111.5627 cm^3
• 极化性: 44.705265 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5