1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 725341
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(N3CCN(C(=O)c4ccc(cc4)OC)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H21N5O3/c1-3-15-22-16-17(20-12-21-18(16)27-15)23-8-10-24(11-9-23)19(25)13-4-6-14(26-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: YEUXHAJOYLDOBL-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-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-methoxybenzoyl)piperazine
• 别名: 2-ethyl-7-[4-(4-methoxybenzoyl)-1-piperazinyl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0602381
• LogD (pH = 7.4): 2.0604336
• Log P: 2.0604362
• 摩尔折射率: 100.6047 cm^3
• 极化性: 37.74177 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4