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

• ChemBase编号: 442885
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1c(oc(n1)CCC(=O)N(CCN(CC)CC)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)CCN(CC)CC
• InChI: InChI=1S/C20H28N4O4/c1-4-23(5-2)11-12-24(6-3)19(25)10-9-18-21-22-20(28-18)15-7-8-16-17(13-15)27-14-26-16/h7-8,13H,4-6,9-12,14H2,1-3H3
• InChIKey: XHWJEWDSDHYQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9273427
• LogD (pH = 7.4): -0.3400877
• Log P: 1.2800946
• 摩尔折射率: 117.0666 cm^3
• 极化性: 41.18849 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.56
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6