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

• ChemBase编号: 687432
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)ccc2c1cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C17H18N4O3/c1-3-20(10-15-18-12(2)24-19-15)17(23)11-21-14-7-5-4-6-13(14)8-9-16(21)22/h4-9H,3,10-11H2,1-2H3
• InChIKey: SHNUMMCTXKFBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195548
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3904055
• LogD (pH = 7.4): 1.3904055
• Log P: 1.3904055
• 摩尔折射率: 90.024 cm^3
• 极化性: 33.07254 Å^3
• 极化表面积: 79.54 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: 1.25
• LOG S: -2.65
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5