1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 431221
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cn2c(=O)ccc3c2cccc3)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1C(=O)Cn1c(=O)ccc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)20-22-21(28-23-20)17-9-5-6-12-24(17)19(27)13-25-16-8-4-3-7-15(16)10-11-18(25)26/h3-4,7-8,10-11,14,17H,5-6,9,12-13H2,1-2H3
• InChIKey: RLCSADYESHRZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinolin-2-one
• 别名: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinolin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.154188
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1962774
• LogD (pH = 7.4): 3.1962774
• Log P: 3.1962774
• 摩尔折射率: 106.3641 cm^3
• 极化性: 39.690857 Å^3
• 极化表面积: 79.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 81.23 Å^2