1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 855626
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O4/c1-14-20-17(22-28-14)11-23-7-9-24(10-8-23)19(25)16-12-27-18(21-16)13-26-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
• InChIKey: WGYKRYMXYXQNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3470881
• LogD (pH = 7.4): 1.357316
• Log P: 1.3574481
• 摩尔折射率: 100.9002 cm^3
• 极化性: 37.822014 Å^3
• 极化表面积: 97.73 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: 8
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.95
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 6