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

• ChemBase编号: 860144
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c12c(N3CCN(Cc4c(F)cccc4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c1-2-16-23-17-18(21-13-22-19(17)26-16)25-9-5-8-24(10-11-25)12-14-6-3-4-7-15(14)20/h3-4,6-7,13H,2,5,8-12H2,1H3
• InChIKey: LIPYQZUYWLTZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 2-ethyl-7-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70884144
• LogD (pH = 7.4): 2.4561698
• Log P: 3.0641735
• 摩尔折射率: 98.8942 cm^3
• 极化性: 37.231056 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.49
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4