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

• ChemBase编号: 338446
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C18H19N3O3/c1-4-14-17(20-11-24-14)18(22)21(2)10-12-7-8-15(23-3)16-13(12)6-5-9-19-16/h5-9,11H,4,10H2,1-3H3
• InChIKey: PPHWCCQZVZIJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.045085
• LogD (pH = 7.4): 2.0455146
• Log P: 2.04552
• 摩尔折射率: 89.938 cm^3
• 极化性: 35.162807 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: 0.73
• LOG S: -2.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5