5-(1-benzofuran-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 410893
• 分子式: C23H19N5O2
• 平均质量: 397.42926
• 单一同位素质量: 397.15387487
• SMILES: c1(oc2c(c1)cccc2)c1nc(N(Cc2c3c(nccc3)c(cc2)OC)C)nnc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nncc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C23H19N5O2/c1-28(14-16-9-10-20(29-2)22-17(16)7-5-11-24-22)23-26-18(13-25-27-23)21-12-15-6-3-4-8-19(15)30-21/h3-13H,14H2,1-2H3
• InChIKey: VGUBEYNKGZXYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6930127
• LogD (pH = 7.4): 3.6934466
• Log P: 3.6934521
• 摩尔折射率: 115.4401 cm^3
• 极化性: 46.623188 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.63
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4