[(8-methoxyquinolin-2-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 609062
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1c(cc(o1)CN(Cc1nc2c(OC)cccc2cc1)C)c1ccccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O2/c1-25(15-19-13-20(24-27-19)16-7-4-3-5-8-16)14-18-12-11-17-9-6-10-21(26-2)22(17)23-18/h3-13H,14-15H2,1-2H3
• InChIKey: DNANIWVJPMKYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-2-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(8-methoxyquinolin-2-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(8-methoxy-2-quinolinyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.699069
• LogD (pH = 7.4): 3.936449
• Log P: 4.038193
• 摩尔折射率: 105.1593 cm^3
• 极化性: 43.124737 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6