2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 370504
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-2-9-24-10-7-14(8-11-24)12-19-22-20(26-23-19)17-13-18(25)15-5-3-4-6-16(15)21-17/h3-6,13-14H,2,7-12H2,1H3,(H,21,25)
• InChIKey: HYUSDJCJDZCTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-quinolin-4-one
• 别名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.6263943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24002786
• LogD (pH = 7.4): 1.2378759
• Log P: 1.3080676
• 摩尔折射率: 104.9935 cm^3
• 极化性: 38.141556 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 4.3
• LOG S: -4.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5