N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 728459
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: n1c(noc1C)CN(C(=O)C1CC=CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCC=CC1)Cc1noc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-3-16(9-12-14-10(2)18-15-12)13(17)11-7-5-4-6-8-11/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: RHOMDSWGUKBZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.74434
• LogD (pH = 7.4): 1.7443404
• Log P: 1.7443404
• 摩尔折射率: 70.5068 cm^3
• 极化性: 25.879333 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.32
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3