7-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 588432
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C2CN(C(=O)c3cc4NC(=O)CNc4cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H25N5O3/c1-28-10-9-24-8-6-21-19(24)15-3-2-7-25(13-15)20(27)14-4-5-16-17(11-14)23-18(26)12-22-16/h4-6,8,11,15,22H,2-3,7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: SYTILMSWGONOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36865005
• LogD (pH = 7.4): 0.26213852
• Log P: 0.28996065
• Molar Refractivity: 108.4054 cm^3
• Polarizability: 39.51338 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.89
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5