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

• ChemBase编号: 127609
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1oc(C)nc1c1cc(C)c(cc1)c1ccc(cc1)C(=O)Nc1ccc(OC)c(c1)N1CCN(C)CC1
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
• InChI: InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
• InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• IUPAC传统名: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• 别名: GR-127,935

登记号

• CAS号: 148672-13-3
• PubChem SID: 162221927
• PubChem CID: 107780
• CHEMBL: 15928
• IUPHAR配体索引: 14
• 维基百科标题: GR-127,935

理论计算性质

• Acid pKa: 12.615254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4790127
• LogD (pH = 7.4): 5.0902023
• Log P: 5.4071445
• 摩尔折射率: 159.1787 cm^3
• 极化性: 56.47055 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false