N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 795204
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(c(onc1C)C)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H22N2O2/c1-10(13-7-5-4-6-8-13)16-15(18)9-14-11(2)17-19-12(14)3/h7,10H,4-6,8-9H2,1-3H3,(H,16,18)
• InChIKey: XUVVKQLPQLRBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.073737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9263895
• LogD (pH = 7.4): 1.9264364
• Log P: 1.926437
• 摩尔折射率: 76.2045 cm^3
• 极化性: 28.491041 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: 1.78
• LOG S: -3.96
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4