2-(cyclohex-1-en-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 748286
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: n1c(cco1)CNC(=O)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nocc1
• InChI: InChI=1S/C12H16N2O2/c15-12(8-10-4-2-1-3-5-10)13-9-11-6-7-16-14-11/h4,6-7H,1-3,5,8-9H2,(H,13,15)
• InChIKey: HDPKZCAPJFCSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.604369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2604022
• LogD (pH = 7.4): 1.2604021
• Log P: 1.2604023
• 摩尔折射率: 61.5223 cm^3
• 极化性: 23.133694 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: 1.29
• LOG S: -2.57
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4