propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate

• ChemBase ID: 344087
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(CNC(=O)OCCC)(O)CCC1
• Canonical SMILES: CCCOC(=O)NCC1(O)CCCN(CC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C19H26N4O4/c1-2-12-27-18(25)21-14-19(26)7-5-9-22(11-8-19)17(24)15-13-20-16-6-3-4-10-23(15)16/h3-4,6,10,13,26H,2,5,7-9,11-12,14H2,1H3,(H,21,25)
• InChIKey: GAYSKAIWZIUCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate
• IUPAC Traditional name: propyl N-[(4-hydroxy-1-{imidazo[1,2-a]pyridine-3-carbonyl}azepan-4-yl)methyl]carbamate
• Synonyms: propyl {[4-hydroxy-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-azepanyl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17536521
• LogD (pH = 7.4): 0.25606388
• Log P: 0.25721824
• Molar Refractivity: 101.234 cm^3
• Polarizability: 38.233307 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.72
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6