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

• ChemBase编号: 864936
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)OC)CC2)onc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-9-7-15(8-10-17)13-23-11-12-24(14-18(23)25)20-21-19(22-27-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
• InChIKey: ANUXOBGJMPVBNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.389187
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5988688
• LogD (pH = 7.4): 3.59887
• Log P: 3.59887
• 摩尔折射率: 112.7941 cm^3
• 极化性: 38.648678 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5