1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 320658
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H24N2O3/c1-3-4-9-23(27)26-10-11-29-24-20(16-26)13-18(14-22(24)28-2)19-12-17-7-5-6-8-21(17)25-15-19/h3,5-8,12-15H,1,4,9-11,16H2,2H3
• InChIKey: XMTJLHDDMMHDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 9-methoxy-4-(4-pentenoyl)-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7309403
• LogD (pH = 7.4): 3.7450514
• Log P: 3.7452347
• Molar Refractivity: 112.7598 cm^3
• Polarizability: 46.114082 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -4.67
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4