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

• ChemBase编号: 725399
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(onc1C(C)C)C1CN(Cc2c(=O)[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)18-22-20(26-23-18)15-7-5-9-24(11-15)12-16-10-14-6-3-4-8-17(14)21-19(16)25/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3,(H,21,25)
• InChIKey: CYCZSHZNLSEPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7319218
• LogD (pH = 7.4): 2.5111363
• Log P: 3.6427565
• 摩尔折射率: 103.6626 cm^3
• 极化性: 38.068638 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4