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

• ChemBase编号: 523812
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(N3CCC(CC3)Oc3ccc(cc3)C)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-16-22-17-18(20-12-21-19(17)25-16)23-10-8-15(9-11-23)24-14-6-4-13(2)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3
• InChIKey: ICBHUVKRDMQKAR-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-methylphenoxy)piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-methylphenoxy)piperidine
• 别名: 2-ethyl-7-[4-(4-methylphenoxy)-1-piperidinyl][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): 3.4553468
• LogD (pH = 7.4): 3.455549
• Log P: 3.4555516
• 摩尔折射率: 96.1751 cm^3
• 极化性: 36.64206 Å^3
• 极化表面积: 64.28 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: 2.86
• LOG S: -4.11
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4