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

• ChemBase编号: 579072
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCSc1ccccn1)C
• InChI: InChI=1S/C15H19N3O2S/c1-11(2)9-12-10-13(20-18-12)15(19)17-7-8-21-14-5-3-4-6-16-14/h3-6,10-11H,7-9H2,1-2H3,(H,17,19)
• InChIKey: JHDNRNVNTMMUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(2-pyridinylthio)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.452172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4390678
• LogD (pH = 7.4): 2.442561
• Log P: 2.44264
• 摩尔折射率: 84.9283 cm^3
• 极化性: 31.895239 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.04
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7