3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 351177
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(26-23-17)20(25)22-14-18(16-7-6-8-21-13-16)24-9-4-3-5-10-24/h6-8,12-13,15,18H,3-5,9-11,14H2,1-2H3,(H,22,25)
• InChIKey: OLIQBUZLERIGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4423895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59840214
• LogD (pH = 7.4): 2.1061487
• Log P: 2.3311808
• 摩尔折射率: 102.0076 cm^3
• 极化性: 38.822624 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7