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

• ChemBase编号: 711187
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)CCOC)c1ccc(cc1)Cl
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-24-9-7-16-20-17(26-21-16)11-23-8-6-15-14(10-23)18(22-25-15)12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3
• InChIKey: MNRRCFKDQLFAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chlorophenyl)-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-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-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): 2.2353544
• LogD (pH = 7.4): 2.8510993
• Log P: 2.868788
• 摩尔折射率: 99.2421 cm^3
• 极化性: 38.081642 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: 1.96
• LOG S: -2.6
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6