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

• ChemBase编号: 760751
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H21N3O3/c1-4-6-14-11-16(21-25-14)19(23)22(2)12-13-8-9-17(24-3)18-15(13)7-5-10-20-18/h5,7-11H,4,6,12H2,1-3H3
• InChIKey: GDSBVCSRBYNUPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9123075
• LogD (pH = 7.4): 2.9127374
• Log P: 2.9127429
• 摩尔折射率: 95.2716 cm^3
• 极化性: 37.00671 Å^3
• 极化表面积: 68.46 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: 1.22
• LOG S: -2.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6