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

• ChemBase编号: 343593
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)ccc2c1cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H22N4O3/c1-2-23(12-17-21-20(27-22-17)15-7-5-8-15)19(26)13-24-16-9-4-3-6-14(16)10-11-18(24)25/h3-4,6,9-11,15H,2,5,7-8,12-13H2,1H3
• InChIKey: KQEILLWWJUGTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-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): 2.525842
• LogD (pH = 7.4): 2.525842
• Log P: 2.525842
• 摩尔折射率: 102.0242 cm^3
• 极化性: 37.85584 Å^3
• 极化表面积: 79.54 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: 2.18
• LOG S: -3.73
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6