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

• ChemBase ID: 816468
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-11-18(25)15-7-3-4-8-16(15)24(13)12-19(26)23-10-6-5-9-17(23)20-21-14(2)22-27-20/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3
• InChIKey: SANAQVRFZPROMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.962418
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3104024
• LogD (pH = 7.4): 2.3104036
• Log P: 2.3104036
• Molar Refractivity: 103.8402 cm^3
• Polarizability: 37.7776 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3