N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 862804
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C25H25N3O3/c1-17(18-8-5-4-6-9-18)14-20-15-23(31-27-20)25(29)28(2)16-19-11-12-22(30-3)24-21(19)10-7-13-26-24/h4-13,15,17H,14,16H2,1-3H3
• InChIKey: OZUWBWCGFUGLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.977103
• LogD (pH = 7.4): 3.9775336
• Log P: 3.977539
• 摩尔折射率: 119.7094 cm^3
• 极化性: 46.52772 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6