2-(5-methyl-1,2-oxazol-3-yl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 719263
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-6-7-17(24-11)14-10-15(20-19-14)18(23)22-8-4-3-5-16(22)13-9-12(2)25-21-13/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,20)
• InChIKey: KOBSBDICKKJCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• Acid pKa: 8.656385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2203832
• LogD (pH = 7.4): 2.1978464
• Log P: 2.2206812
• 摩尔折射率: 93.3689 cm^3
• 极化性: 35.40471 Å^3
• 极化表面积: 88.16 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: 1
• Log P: 0.91
• LOG S: -2.46
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3