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

• ChemBase ID: 440434
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2CCC(Cc3nc(no3)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-20-18(26-22-12)10-13-6-8-23(9-7-13)19(25)15-11-17(24)21-16-5-3-2-4-14(15)16/h2-5,11,13H,6-10H2,1H3,(H,21,24)
• InChIKey: CCLGYAHBQDGXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9313338
• LogD (pH = 7.4): 1.9313344
• Log P: 1.9313349
• Molar Refractivity: 98.9465 cm^3
• Polarizability: 35.94122 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.35
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3