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

• ChemBase ID: 583637
• Molecular Formular: C27H30ClNO5
• Molecular Mass: 483.9838
• Monoisotopic Mass: 483.18125075
• SMILES: c1(c(c(CN2Cc3cc(C(COc4ccccc4)(O)C)ccc3OCC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C27H30ClNO5/c1-27(30,18-34-22-7-5-4-6-8-22)21-10-12-23-20(15-21)17-29(13-14-33-23)16-19-9-11-24(31-2)26(32-3)25(19)28/h4-12,15,30H,13-14,16-18H2,1-3H3
• InChIKey: UHBVLAAXRORQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• Synonyms: 2-[4-(2-chloro-3,4-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): 4.0719314
• LogD (pH = 7.4): 4.791478
• Log P: 4.8156652
• Molar Refractivity: 133.1152 cm^3
• Polarizability: 52.093525 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: 4.96
• LOG S: -5.23
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6