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

• ChemBase编号: 5466
• 分子式: C24H18N4O2
• 平均质量: 394.42532
• 单一同位素质量: 394.14297584
• SMILES: N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(c2oc(C)nn2)ccc1C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
• InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444304; 160968894
• PubChem CID: 10200651

理论计算性质

JChem

• Acid pKa: 11.044535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.211147
• LogD (pH = 7.4): 4.211055
• Log P: 4.2111483
• 摩尔折射率: 127.9584 cm^3
• 极化性: 44.645428 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.18
• LOG S: -3.85
• 溶解度: 5.51e-02 g/l

详细说明

DrugBank - DB07833

Drug information: experimental