5-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)-2-methoxyphenol

• ChemBase ID: 351928
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C24H31NO4/c1-28-23-9-7-17(13-21(23)26)15-25-11-12-29-22-10-8-19(14-20(22)16-25)24(27)18-5-3-2-4-6-18/h7-10,13-14,18,24,26-27H,2-6,11-12,15-16H2,1H3
• InChIKey: GCGYZPXAOSYULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)-2-methoxyphenol
• IUPAC Traditional name: 5-({7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)-2-methoxyphenol
• Synonyms: 5-{[7-[cyclohexyl(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1030633
• LogD (pH = 7.4): 4.1867523
• Log P: 4.2553835
• Molar Refractivity: 114.3827 cm^3
• Polarizability: 44.653618 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.3
• LOG S: -3.7
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4