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

• ChemBase编号: 433183
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(onc(c1)C)CN(Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H19N3O2/c1-12-9-15(22-19-12)11-20(2)10-14-8-7-13-5-4-6-16(21-3)17(13)18-14/h4-9H,10-11H2,1-3H3
• InChIKey: UNPKNDSWTAHYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1278104
• LogD (pH = 7.4): 2.0887547
• Log P: 2.1364877
• 摩尔折射率: 84.9866 cm^3
• 极化性: 33.85523 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.89
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5