5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoxaline

• ChemBase ID: 569404
• Molecular Formular: C20H16FN5O
• Molecular Mass: 361.3723432
• Monoisotopic Mass: 361.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c3nccnc3ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C20H16FN5O/c21-12-6-7-14-16(11-12)25-19(24-14)17-5-2-10-26(17)20(27)13-3-1-4-15-18(13)23-9-8-22-15/h1,3-4,6-9,11,17H,2,5,10H2,(H,24,25)
• InChIKey: FKTOWWBVPMZBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoxaline
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3322546
• LogD (pH = 7.4): 2.4398148
• Log P: 2.4414241
• Molar Refractivity: 96.675 cm^3
• Polarizability: 39.086002 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -4.47
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2