5-{imidazo[1,2-a]pyridine-6-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 708941
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cn2c(ncc2)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H19N3O3/c1-24-16-5-2-4-14-12-22(9-3-11-25-18(14)16)19(23)15-6-7-17-20-8-10-21(17)13-15/h2,4-8,10,13H,3,9,11-12H2,1H3
• InChIKey: ONTTUKRWXRZWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[1,2-a]pyridine-6-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{imidazo[1,2-a]pyridine-6-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72834
• LogD (pH = 7.4): 1.3307569
• Log P: 1.3551072
• Molar Refractivity: 95.2436 cm^3
• Polarizability: 35.552696 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.84
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2