2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 739173
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1c(onc1COC)CN(C(=O)CC1=CCCCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CC1=CCCCC1)CC
• InChI: InChI=1S/C15H23N3O3/c1-3-18(10-14-16-13(11-20-2)17-21-14)15(19)9-12-7-5-4-6-8-12/h7H,3-6,8-11H2,1-2H3
• InChIKey: AJMWRSTZKISCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6330357
• LogD (pH = 7.4): 1.6330358
• Log P: 1.6330358
• 摩尔折射率: 81.2687 cm^3
• 极化性: 30.342682 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7