3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 587131
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N4O4/c1-4-23-9-11-24(12-10-23)20(25)8-7-18-21-22-19(28-18)14-15-13-16(26-2)5-6-17(15)27-3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: XOCLFRNDBGNORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.438485
• LogD (pH = 7.4): 0.12155707
• Log P: 0.3890121
• 摩尔折射率: 106.8209 cm^3
• 极化性: 40.44124 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.48
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5