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

• ChemBase编号: 320000
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(noc1CCN(C2)Cc1nnc(o1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nnc(o1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-2-19-22-23-20(26-19)13-25-11-10-18-17(12-25)21(24-27-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,2,10-13H2,1H3
• InChIKey: RJYAEOUMAJJZIT-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}-1,3,4-oxadiazole
• IUPAC传统名: 2-ethyl-5-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole
• 别名: 5-[(5-ethyl-1,3,4-oxadiazol-2-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): 1.7423626
• LogD (pH = 7.4): 2.5997586
• Log P: 2.6356084
• 摩尔折射率: 104.4874 cm^3
• 极化性: 41.17354 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.5
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4