[2-(4-{4-[1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(pyridin-4-yl)-1H-imidazol-2-yl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 798615
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: C1C(=NO)c2ccc(cc2C1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCCN(C)C
• Canonical SMILES: ON=C1CCc2c1ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)
• InChIKey: MLSAQOINCGAULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{4-[1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(pyridin-4-yl)-1H-imidazol-2-yl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{4-[1-(hydroxyimino)-2,3-dihydroinden-5-yl]-5-(pyridin-4-yl)-1H-imidazol-2-yl}phenoxy)ethyl]dimethylamine
• 别名: 5-(2-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-pyridinyl)-1h-imidazol-4-yl)-2,3-dihydro-1h-inden-1-one oxime

登记号

• CAS号: 405554-55-4

理论计算性质

• Acid pKa: 8.3077135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77740157
• LogD (pH = 7.4): 2.6174386
• Log P: 3.2128906
• 摩尔折射率: 143.7071 cm^3
• 极化性: 54.18669 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%