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

• ChemBase编号: 498009
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H20N6O3/c1-4-13-19-12(21-24-13)7-11-8-22(5-6-23-11)15-14-9(2)20-25-16(14)18-10(3)17-15/h11H,4-8H2,1-3H3
• InChIKey: LTCMPFLAWCFXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0
• Log P: -0.8
• LOG S: -3.81

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3340087
• LogD (pH = 7.4): 2.3341126
• Log P: 2.334114
• 摩尔折射率: 91.6537 cm^3
• 极化性: 33.562134 Å^3
• 极化表面积: 103.2 Å^2