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 ID: 431221
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinolin-2-one
• Synonyms: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.154188
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1962774
• LogD (pH = 7.4): 3.1962774
• Log P: 3.1962774
• Molar Refractivity: 106.3641 cm^3
• Polarizability: 39.690857 Å^3
• Polar Surface Area: 79.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -4.0
• Polar Surface Area: 81.23 Å^2