5-(8-fluoroquinoline-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 705052
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: n1c(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)ccc2c1c(F)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H19FN2O3/c1-26-18-8-3-6-15-13-24(11-4-12-27-20(15)18)21(25)17-10-9-14-5-2-7-16(22)19(14)23-17/h2-3,5-10H,4,11-13H2,1H3
• InChIKey: UYADMNUIUKGURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(8-fluoroquinoline-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(8-fluoroquinoline-2-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(8-fluoro-2-quinolinyl)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): 3.2550106
• LogD (pH = 7.4): 3.2550106
• Log P: 3.2550106
• Molar Refractivity: 99.1309 cm^3
• Polarizability: 38.86209 Å^3
• Polar Surface Area: 51.66 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: 2.59
• LOG S: -4.08
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2