3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 416683
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC[C@@H](c1ccccc1)O)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H23N3O5/c1-2-28-11-10-23-18-16(12-15(13-21-18)19(25)26)22(20(23)27)9-8-17(24)14-6-4-3-5-7-14/h3-7,12-13,17,24H,2,8-11H2,1H3,(H,25,26)/t17-/m0/s1
• InChIKey: CBUYPTSYNLEAGR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7186267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.047397748
• LogD (pH = 7.4): -1.5642899
• Log P: 1.7337065
• Molar Refractivity: 102.872 cm^3
• Polarizability: 39.041817 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -4.13
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 9