1-(2-chlorophenyl)-4-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 379556
• 分子式: C16H14ClN5O2
• 平均质量: 343.76766
• 单一同位素质量: 343.08360239
• SMILES: N1(C(=O)CC(Nc2c3c(onc3C)ncn2)C1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1Cl)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H14ClN5O2/c1-9-14-15(18-8-19-16(14)24-21-9)20-10-6-13(23)22(7-10)12-5-3-2-4-11(12)17/h2-5,8,10H,6-7H2,1H3,(H,18,19,20)
• InChIKey: NEVDMCOARDWAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.77531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.50032
• LogD (pH = 7.4): 1.5048198
• Log P: 1.5048774
• 摩尔折射率: 90.2266 cm^3
• 极化性: 33.66004 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3