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

• ChemBase编号: 532812
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(oc(nn1)CCC)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O3/c1-3-4-15-18-19-17(24-15)21-10-9-20(16(22)12-21)11-13-5-7-14(23-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: JSRHVRWNMDCTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.389477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.528818
• LogD (pH = 7.4): 1.5288184
• Log P: 1.5288184
• 摩尔折射率: 91.3611 cm^3
• 极化性: 33.85924 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.46
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6