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

• ChemBase编号: 664907
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H19N3O3/c1-25(14-16-10-11-19(27-2)21-17(16)9-6-12-23-21)22(26)18-13-20(28-24-18)15-7-4-3-5-8-15/h3-13H,14H2,1-2H3
• InChIKey: RXGHPIKGEMNVBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3128817
• LogD (pH = 7.4): 3.3133116
• Log P: 3.313317
• 摩尔折射率: 106.0106 cm^3
• 极化性: 42.540596 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5