N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 371190
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: c12c(onc2C)ncnc1NCCOc1c(Cl)cccc1C
• Canonical SMILES: Cc1cccc(c1OCCNc1ncnc2c1c(C)no2)Cl
• InChI: InChI=1S/C15H15ClN4O2/c1-9-4-3-5-11(16)13(9)21-7-6-17-14-12-10(2)20-22-15(12)19-8-18-14/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)
• InChIKey: NSMDSAMCQRNNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.322628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7559946
• LogD (pH = 7.4): 2.760682
• Log P: 2.7607422
• 摩尔折射率: 85.9416 cm^3
• 极化性: 31.930792 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.75
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5