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

• ChemBase编号: 636957
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)CCOC)c1cc(c(cc1)F)F
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O3/c1-25-7-5-16-21-17(27-22-16)10-24-6-4-15-12(9-24)18(23-26-15)11-2-3-13(19)14(20)8-11/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: MQBKDXPWNGGJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 3-(3,4-difluorophenyl)-5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 2.088968
• LogD (pH = 7.4): 2.5864964
• Log P: 2.5985413
• 摩尔折射率: 94.8701 cm^3
• 极化性: 35.63276 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.0
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6