4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 420732
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c12c(N3CCC(CC3)Oc3ccc(Cl)cc3)ncnc1onc2C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H17ClN4O2/c1-11-15-16(19-10-20-17(15)24-21-11)22-8-6-14(7-9-22)23-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3
• InChIKey: YDAPOQXECUXVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-(4-chlorophenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-[4-(4-chlorophenoxy)-1-piperidinyl]-3-methylisoxazolo[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): 2.887022
• LogD (pH = 7.4): 2.890701
• Log P: 2.8907483
• 摩尔折射率: 92.5672 cm^3
• 极化性: 34.92786 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3