[(8-methoxyquinolin-5-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 439729
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(occ1CN(Cc1c2c(nccc2)c(cc1)OC)C)C(C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1coc(n1)C(C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)19-21-15(12-24-19)11-22(3)10-14-7-8-17(23-4)18-16(14)6-5-9-20-18/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: FBUUXLJTUSOZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.394158
• LogD (pH = 7.4): 2.842224
• Log P: 3.0290492
• 摩尔折射率: 93.4271 cm^3
• 极化性: 37.542694 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: 2.3
• LOG S: -2.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6