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

• ChemBase编号: 749401
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)COC)c1c2c(ccc1)cccc2
• Canonical SMILES: COCc1onc(n1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-26-13-20-22-19(23-28-20)12-25-10-9-18-17(11-25)21(24-27-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-13H2,1H3
• InChIKey: DYZFKSAOVCVJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8513658
• LogD (pH = 7.4): 3.1101544
• Log P: 3.1146896
• 摩尔折射率: 106.1881 cm^3
• 极化性: 41.925728 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.03
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5