4-[(3-hydroxyphenyl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 555422
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H23NO3/c1-16-5-2-3-8-21(16)18-12-19-15-24(9-10-27-23(19)22(26)13-18)14-17-6-4-7-20(25)11-17/h2-8,11-13,25-26H,9-10,14-15H2,1H3
• InChIKey: PZSZLGDYALMOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxyphenyl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(3-hydroxyphenyl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-hydroxybenzyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.216417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5446196
• LogD (pH = 7.4): 4.759014
• Log P: 4.8634357
• Molar Refractivity: 107.8467 cm^3
• Polarizability: 42.723766 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -3.3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3