2-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 389108
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(nc(cc1O)CNCc1onc(c1)CC)ccc(c2)C
• Canonical SMILES: CCc1noc(c1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H19N3O2/c1-3-12-7-14(22-20-12)10-18-9-13-8-17(21)15-6-11(2)4-5-16(15)19-13/h4-8,18H,3,9-10H2,1-2H3,(H,19,21)
• InChIKey: HBVDCFVOOLNLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[(3-ethylisoxazol-5-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.243516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0856764
• LogD (pH = 7.4): 2.7965672
• Log P: 2.821503
• 摩尔折射率: 84.8777 cm^3
• 极化性: 33.69656 Å^3
• 极化表面积: 71.18 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: 2
• Log P: 2.96
• LOG S: -2.89
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5