N-[2-(diethylamino)ethyl]-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-ethylpropanamide

• ChemBase编号: 541394
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)CCN(CC)CC
• InChI: InChI=1S/C22H34N4O4/c1-6-25(7-2)13-14-26(8-3)22(27)12-11-20-23-24-21(30-20)16-17-15-18(28-4)9-10-19(17)29-5/h9-10,15H,6-8,11-14,16H2,1-5H3
• InChIKey: RKYJTMJPZRFAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9332844
• LogD (pH = 7.4): -0.3460294
• Log P: 1.274153
• 摩尔折射率: 118.2871 cm^3
• 极化性: 44.833557 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.19
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7