1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 738519
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCc2nc3c(nc2O)cccc3)CCC1
• Canonical SMILES: Oc1nc2ccccc2nc1CCC(=O)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O2/c28-20(12-11-18-22(29)26-17-9-4-1-6-14(17)23-18)27-13-5-10-19(27)21-24-15-7-2-3-8-16(15)25-21/h1-4,6-9,19H,5,10-13H2,(H,24,25)(H,26,29)
• InChIKey: QVXQVYSRUISKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-{3-[2-(1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.879329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7811098
• LogD (pH = 7.4): 2.8865821
• Log P: 2.8882644
• Molar Refractivity: 106.9816 cm^3
• Polarizability: 43.955536 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -5.64
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4