N-[2-(diethylamino)ethyl]-N-ethyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 464079
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)CCN(CC)CC
• InChI: InChI=1S/C22H34N4O3/c1-5-25(6-2)16-17-26(7-3)22(27)15-14-21-24-23-20(29-21)13-12-18-10-8-9-11-19(18)28-4/h8-11H,5-7,12-17H2,1-4H3
• InChIKey: ILMRJROFCMFSQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3310444
• LogD (pH = 7.4): 0.25621054
• Log P: 1.8763928
• 摩尔折射率: 116.4249 cm^3
• 极化性: 44.071373 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.85
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8