2-(cyclohex-1-en-1-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 347450
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: n1c(cc(o1)C)CNC(=O)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1noc(c1)C
• InChI: InChI=1S/C13H18N2O2/c1-10-7-12(15-17-10)9-14-13(16)8-11-5-3-2-4-6-11/h5,7H,2-4,6,8-9H2,1H3,(H,14,16)
• InChIKey: JGPSOPRTFUFBOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4599624
• LogD (pH = 7.4): 1.4599634
• Log P: 1.4599637
• 摩尔折射率: 66.672 cm^3
• 极化性: 24.894102 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: 1.56
• LOG S: -3.22
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4