2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 824097
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C19H21N3O3/c1-5-16-21-12(2)18(25-16)19(23)22(3)11-13-8-9-15(24-4)17-14(13)7-6-10-20-17/h6-10H,5,11H2,1-4H3
• InChIKey: UOOXZNAVJDKAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.812122
• LogD (pH = 7.4): 1.8125526
• Log P: 1.812558
• 摩尔折射率: 94.1729 cm^3
• 极化性: 36.926826 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: 0.41
• LOG S: -2.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5