7-(2-methylphenyl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 362263
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H23NO2/c1-3-8-20-9-10-22-19-16(13-20)11-15(12-18(19)21)17-7-5-4-6-14(17)2/h4-7,11-12,21H,3,8-10,13H2,1-2H3
• InChIKey: JOEIKGZNPKBSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.655564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0028665
• LogD (pH = 7.4): 3.7398903
• Log P: 4.2025743
• Molar Refractivity: 90.5258 cm^3
• Polarizability: 36.22682 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -3.71
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3