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

• ChemBase编号: 696834
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCc1ncccc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C15H19N3O2/c1-11(2)9-13-10-14(18-20-13)15(19)17-8-6-12-5-3-4-7-16-12/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,17,19)
• InChIKey: FSXWSWWMZZTEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.408001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.032918
• LogD (pH = 7.4): 2.0763261
• Log P: 2.0769148
• 摩尔折射率: 76.5593 cm^3
• 极化性: 28.83174 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.58
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6