N-methyl-3-phenoxy-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 704244
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(C(=O)CCOc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCOc1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N4O3/c1-22(17(23)9-12-24-15-5-3-2-4-6-15)13-16-20-18(21-25-16)14-7-10-19-11-8-14/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: GFJROSSLTVFIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenoxy-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-phenoxy-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-phenoxy-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0050232
• LogD (pH = 7.4): 2.0055654
• Log P: 2.0055723
• 摩尔折射率: 102.7307 cm^3
• 极化性: 35.516727 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7