3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 350921
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(oc(n1)CCC(=O)N(CC(=C)C)CC)C1CCCCC1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)C1CCCCC1)CC(=C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-20(12-13(2)3)16(21)11-10-15-18-19-17(22-15)14-8-6-5-7-9-14/h14H,2,4-12H2,1,3H3
• InChIKey: KOQGIVYPULTUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-ethyl-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1110084
• LogD (pH = 7.4): 2.1110086
• Log P: 2.1110086
• 摩尔折射率: 87.7694 cm^3
• 极化性: 33.22409 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6