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

• ChemBase编号: 519810
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O2/c1-12-16-18(21-13(2)22-20(16)28-24-12)26-10-8-15(9-11-26)19-23-17(25-27-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
• InChIKey: IERXAGLDZGFRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 3,6-dimethyl-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]isoxazolo[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): 4.1032896
• LogD (pH = 7.4): 4.103405
• Log P: 4.1034064
• 摩尔折射率: 116.6667 cm^3
• 极化性: 39.44239 Å^3
• 极化表面积: 93.97 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: 1.99
• LOG S: -3.64
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3