4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 657428
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1c(noc1c1cnc(nc1)N1CCOCC1)C1COCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H17N5O3/c1-4-21-9-10(1)12-17-13(22-18-12)11-7-15-14(16-8-11)19-2-5-20-6-3-19/h7-8,10H,1-6,9H2
• InChIKey: WQBIWVLJGJYKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9501282
• LogD (pH = 7.4): 0.95017505
• Log P: 0.95017564
• 摩尔折射率: 90.5092 cm^3
• 极化性: 29.739237 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.91
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 3