4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase ID: 728850
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1c(ccc(c1)OC)O)C)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2)O
• InChI: InChI=1S/C29H30N2O5/c1-18-12-24(30-28-23(18)6-5-7-26(28)34-3)19-13-21-17-31(10-11-36-29(21)27(15-19)35-4)16-20-14-22(33-2)8-9-25(20)32/h5-9,12-15,32H,10-11,16-17H2,1-4H3
• InChIKey: FYJJAHATISQEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC Traditional name: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• Synonyms: 4-methoxy-2-{[9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.169678
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1293604
• LogD (pH = 7.4): 4.7971797
• Log P: 5.0432925
• Molar Refractivity: 138.8047 cm^3
• Polarizability: 56.27395 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.71
• LOG S: -5.19
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 3