3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 339753
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-31-21-8-5-7-20(18-21)28-14-16-29(17-15-28)25(30)13-12-24-27-26-23(33-24)11-10-19-6-3-4-9-22(19)32-2/h3-9,18H,10-17H2,1-2H3
• InChIKey: NWUOSBAOCWQSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-methoxyphenyl)-4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3675575
• LogD (pH = 7.4): 2.3678887
• Log P: 2.367893
• 摩尔折射率: 127.1718 cm^3
• 极化性: 47.715324 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -4.71
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7