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

• ChemBase ID: 567705
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C19H18FN3O3/c1-25-14-7-4-6-13-12-22(9-5-11-26-17(13)14)19(24)16-18(20)23-10-3-2-8-15(23)21-16/h2-4,6-8,10H,5,9,11-12H2,1H3
• InChIKey: WGBHSYZKJZRRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7723514
• LogD (pH = 7.4): 1.7724228
• Log P: 1.7724236
• Molar Refractivity: 95.0425 cm^3
• Polarizability: 35.26725 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: 1.63
• LOG S: -3.18
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2