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

• ChemBase编号: 836184
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCn1cccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C14H19N3O2/c1-11(2)9-12-10-13(19-16-12)14(18)15-5-8-17-6-3-4-7-17/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,15,18)
• InChIKey: KOPLIWLECAGSHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.445335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0008824
• LogD (pH = 7.4): 2.0008488
• Log P: 2.0008836
• 摩尔折射率: 73.4651 cm^3
• 极化性: 27.440948 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.42
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6