2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 421060
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C19H22N2O3/c1-12-5-3-4-6-16(12)14-9-15-11-21(13(2)19(20)23)7-8-24-18(15)17(22)10-14/h3-6,9-10,13,22H,7-8,11H2,1-2H3,(H2,20,23)
• InChIKey: RNWHLMBKPTZYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.048766
• LogD (pH = 7.4): 2.6621528
• Log P: 2.6823328
• Molar Refractivity: 93.6539 cm^3
• Polarizability: 37.377453 Å^3
• Polar Surface Area: 75.79 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: 2.1
• LOG S: -3.37
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3