[(8-methoxyquinolin-5-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 529622
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C22H22N4O3/c1-26(13-16-10-11-19(27-2)22-18(16)9-6-12-23-22)14-21-24-20(25-29-21)15-28-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3
• InChIKey: QOSZIEXALLIXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(8-methoxy-5-quinolinyl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2912586
• LogD (pH = 7.4): 3.485884
• Log P: 3.5761154
• 摩尔折射率: 110.1274 cm^3
• 极化性: 43.32355 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.39
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7