1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 734359
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(N3CCC(c4nc(no4)c4ccccc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-15-23-16-18(21-12-22-20(16)27-15)26-10-8-14(9-11-26)19-24-17(25-28-19)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
• InChIKey: HZPMTBSUCCXZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 2-ethyl-7-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.083296
• LogD (pH = 7.4): 4.083499
• Log P: 4.0835013
• 摩尔折射率: 115.4138 cm^3
• 极化性: 39.51787 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4