3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(diethylamino)ethyl]-N-ethylpropanamide

• ChemBase编号: 620044
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: n1c(oc(n1)CCC(=O)N(CCN(CC)CC)CC)C1CCCCC1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)C1CCCCC1)CCN(CC)CC
• InChI: InChI=1S/C19H34N4O2/c1-4-22(5-2)14-15-23(6-3)18(24)13-12-17-20-21-19(25-17)16-10-8-7-9-11-16/h16H,4-15H2,1-3H3
• InChIKey: QPPVXWQZICRKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(diethylamino)ethyl]-N-ethylpropanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(diethylamino)ethyl]-N-ethylpropanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(diethylamino)ethyl]-N-ethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3387794
• LogD (pH = 7.4): 0.24847552
• Log P: 1.8686578
• 摩尔折射率: 101.841 cm^3
• 极化性: 38.673622 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6