N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 372265
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H22N2O2/c1-10(2)14-9-13(17-19-14)15(18)16-11(3)12-7-5-4-6-8-12/h7,9-11H,4-6,8H2,1-3H3,(H,16,18)
• InChIKey: VOUFAXMLFHKNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.5277405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0882468
• LogD (pH = 7.4): 3.0882442
• Log P: 3.088247
• 摩尔折射率: 76.1852 cm^3
• 极化性: 28.367447 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.57
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4