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

• ChemBase编号: 325159
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H24N4O/c1-2-12-27-14-11-24-22(27)16-26-13-10-21-20(15-26)23(25-28-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,11,14H,2,10,12-13,15-16H2,1H3
• InChIKey: ONZXQAUSECXXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 3-(1-naphthyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 2.7399416
• LogD (pH = 7.4): 3.745505
• Log P: 3.8151045
• 摩尔折射率: 111.6183 cm^3
• 极化性: 44.784237 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: 3.77
• LOG S: -4.13
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5