2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase编号: 520012
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)Cc1nonc1C)C
• Canonical SMILES: O=C(Cc1nonc1C)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H18N4O3/c1-10-13(19-23-18-10)8-15(21)17-9-11-7-16(22)20(2)14-6-4-3-5-12(11)14/h3-6,11H,7-9H2,1-2H3,(H,17,21)
• InChIKey: AUAPEWOTMKASIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.856053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038650468
• LogD (pH = 7.4): -0.038650483
• Log P: -0.03865047
• 摩尔折射率: 84.1154 cm^3
• 极化性: 31.421469 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4