2-{4-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase ID: 505691
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C27H31NO5/c1-27(29,19-33-23-7-5-4-6-8-23)22-10-12-25-21(15-22)18-28(13-14-32-25)17-20-9-11-24(30-2)16-26(20)31-3/h4-12,15-16,29H,13-14,17-19H2,1-3H3
• InChIKey: BHMCQMNHJBDRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-{4-[(2,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• Synonyms: 2-[4-(2,4-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.011319
• LogD (pH = 7.4): 4.1368237
• Log P: 4.2116203
• Molar Refractivity: 128.3104 cm^3
• Polarizability: 50.200474 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.75
• LOG S: -4.8
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6