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

• ChemBase编号: 332811
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14-11-18(26)16-9-5-6-10-17(16)25(14)13-20(27)24(2)12-19-22-21(28-23-19)15-7-3-4-8-15/h5-6,9-11,15H,3-4,7-8,12-13H2,1-2H3
• InChIKey: LJWVQLYGPVKOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.61283 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
• Acid pKa: 16.973093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8960536
• LogD (pH = 7.4): 2.8960547
• Log P: 2.8960547
• 摩尔折射率: 108.5541 cm^3

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.1