[(8-methoxyquinolin-5-yl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 376854
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1n(cc(n1)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1ccccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O/c1-25(14-17-15-26(24-23-17)18-7-4-3-5-8-18)13-16-10-11-20(27-2)21-19(16)9-6-12-22-21/h3-12,15H,13-14H2,1-2H3
• InChIKey: XXCHQJVMVXDHGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8743309
• LogD (pH = 7.4): 3.2671463
• Log P: 3.4255137
• 摩尔折射率: 105.7943 cm^3
• 极化性: 42.357803 Å^3
• 极化表面积: 56.07 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: 3.05
• LOG S: -3.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6