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

• ChemBase ID: 862473
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C25H27NO5/c1-28-21-6-4-5-17(12-21)19-11-20-16-26(9-10-31-25(20)24(13-19)30-3)15-18-7-8-22(29-2)14-23(18)27/h4-8,11-14,27H,9-10,15-16H2,1-3H3
• InChIKey: CYJBRLQTNSYXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.801909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9473091
• LogD (pH = 7.4): 3.6265836
• Log P: 3.8709683
• Molar Refractivity: 120.2142 cm^3
• Polarizability: 47.866543 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.69
• LOG S: -3.82
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 3