N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 764258
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c12nc(oc1ncnc2N(CCOc1c(Cl)cccc1)CC)C
• Canonical SMILES: CCN(c1ncnc2c1nc(o2)C)CCOc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-3-21(8-9-22-13-7-5-4-6-12(13)17)15-14-16(19-10-18-15)23-11(2)20-14/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: KCCVOAMMTLYDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1940835
• LogD (pH = 7.4): 3.194283
• Log P: 3.1942854
• 摩尔折射率: 88.6284 cm^3
• 极化性: 33.83631 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.68
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6