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

• ChemBase编号: 354880
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)CN(Cc2oc(nn2)c2ccccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-10-6-5-9-16(17)24-12-11-23(14-19(24)25)13-18-21-22-20(27-18)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
• InChIKey: CGXHJNZOAGUQFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.481934
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.402333
• LogD (pH = 7.4): 1.4406629
• Log P: 1.441174
• 摩尔折射率: 111.9269 cm^3
• 极化性: 39.030964 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5