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

• ChemBase编号: 548384
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: n1c(noc1CN(C(=O)c1c(c2ccccc2)cccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C22H18N4O2/c1-26(15-20-24-21(25-28-20)17-11-13-23-14-12-17)22(27)19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-14H,15H2,1H3
• InChIKey: RUVXMRMFVKSYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7126873
• LogD (pH = 7.4): 3.7132294
• Log P: 3.7132363
• 摩尔折射率: 117.8759 cm^3
• 极化性: 41.892075 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5