5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 313426
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2c(nc(n1)C)oc(n2)C)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC2c2onc(n2)c2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H18N6O2/c1-11-20-17(15-19(21-11)26-12(2)22-15)25-10-6-9-14(25)18-23-16(24-27-18)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
• InChIKey: JFKPKLKQYCVLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 2,5-dimethyl-7-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl][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): 4.050688
• LogD (pH = 7.4): 4.0506916
• Log P: 4.0506916
• 摩尔折射率: 110.4003 cm^3
• 极化性: 37.67928 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: 2.94
• LOG S: -4.36
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3