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

• ChemBase编号: 402991
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: c1(nc(on1)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C24H26N4O5/c1-28(13-15-8-10-18(29-2)21-16(15)7-6-12-25-21)14-20-26-24(27-33-20)17-9-11-19(30-3)23(32-5)22(17)31-4/h6-12H,13-14H2,1-5H3
• InChIKey: IIRYTCDPRLXNOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5142258
• LogD (pH = 7.4): 3.076144
• Log P: 3.343063
• 摩尔折射率: 134.3416 cm^3
• 极化性: 49.04976 Å^3
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.53
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 5