1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 738574
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(CC(=O)N2C(c3noc(c3)C(C)C)CCC2)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13(2)18-10-15(22-27-18)17-8-5-9-23(17)20(26)12-24-16-7-4-3-6-14(16)21-11-19(24)25/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3
• InChIKey: BNRNNDAIKOYZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}quinoxalin-2-one
• Synonyms: 1-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171175
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.119322
• LogD (pH = 7.4): 2.1193323
• Log P: 2.1193326
• Molar Refractivity: 102.245 cm^3
• Polarizability: 37.76703 Å^3
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.32
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4