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

• ChemBase编号: 719851
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H20N4O3/c1-12(21)20-9-7-19(8-10-20)11-15-17-16(18-23-15)13-3-5-14(22-2)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: UVAMCMKDRJIGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8988088
• LogD (pH = 7.4): 1.186444
• Log P: 1.1916773
• 摩尔折射率: 96.7394 cm^3
• 极化性: 33.14212 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: 0.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3