3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 551542
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14-21-18(23-28-14)13-24-9-11-25(12-10-24)20(27)16-7-8-17(22-19(16)26)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,22,26)
• InChIKey: FZIPZPGGSBIOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1H-pyridin-2-one
• 别名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4303883
• LogD (pH = 7.4): 0.45748803
• Log P: 0.4586297
• 摩尔折射率: 106.6485 cm^3
• 极化性: 39.15047 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4