3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol

• ChemBase编号: 836522
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c12c(nc(nc1NC(Cc1ccc(Cl)cc1)CO)C)oc(n2)C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1nc(o2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-9-18-15(14-16(19-9)23-10(2)20-14)21-13(8-22)7-11-3-5-12(17)6-4-11/h3-6,13,22H,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: LPMCPBLXVXHROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol
• IUPAC传统名: 3-(4-chlorophenyl)-2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propan-1-ol
• 别名: 3-(4-chlorophenyl)-2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.641405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7152524
• LogD (pH = 7.4): 2.7152596
• Log P: 2.7152596
• 摩尔折射率: 89.0473 cm^3
• 极化性: 33.605515 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5