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

• ChemBase编号: 572416
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c12c(N3CC(Cc4nc(on4)CC)OCC3)ncnc2oc(n1)C
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C15H18N6O3/c1-3-12-19-11(20-24-12)6-10-7-21(4-5-22-10)14-13-15(17-8-16-14)23-9(2)18-13/h8,10H,3-7H2,1-2H3
• InChIKey: XMWBLHAKZXLROE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6650448
• LogD (pH = 7.4): 1.665237
• Log P: 1.6652395
• 摩尔折射率: 85.7739 cm^3
• 极化性: 31.809362 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: -0.63
• LOG S: -3.24
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 4