N-[(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 794321
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12c(N3CC(CNC(=O)c4ccc(cc4)F)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O2/c1-2-16-25-17-18(23-12-24-20(17)28-16)26-9-3-4-13(11-26)10-22-19(27)14-5-7-15(21)8-6-14/h5-8,12-13H,2-4,9-11H2,1H3,(H,22,27)
• InChIKey: OEQXYIKOUOGXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)methyl]-4-fluorobenzamide
• IUPAC传统名: N-[(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)methyl]-4-fluorobenzamide
• 别名: N-{[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8187726
• LogD (pH = 7.4): 2.8189747
• Log P: 2.8189774
• 摩尔折射率: 103.5814 cm^3
• 极化性: 38.583862 Å^3
• 极化表面积: 84.15 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: 2.33
• LOG S: -3.98
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5