1-[(5-chlorofuran-2-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 482720
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: c1(noc(c1)C)C1N(Cc2oc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(o1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C14H17ClN2O2/c1-10-8-12(16-19-10)13-4-2-3-7-17(13)9-11-5-6-14(15)18-11/h5-6,8,13H,2-4,7,9H2,1H3
• InChIKey: TVMDWGQCPHYNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorofuran-2-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-chlorofuran-2-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(5-chloro-2-furyl)methyl]-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9962931
• LogD (pH = 7.4): 2.7030258
• Log P: 2.7263186
• 摩尔折射率: 74.3669 cm^3
• 极化性: 28.362585 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.31
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3