1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 739287
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1(CC(=O)N2C(C=CC2)CCCC)c(=O)cnc2c1cccc2
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-2-3-7-14-8-6-11-20(14)18(23)13-21-16-10-5-4-9-15(16)19-12-17(21)22/h4-6,8-10,12,14H,2-3,7,11,13H2,1H3
• InChIKey: QYTPPNHEWLBKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]quinoxalin-2-one
• Synonyms: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4279475
• LogD (pH = 7.4): 2.4279573
• Log P: 2.4279573
• Molar Refractivity: 91.7754 cm^3
• Polarizability: 33.838825 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.91
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5