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

• ChemBase ID: 433320
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-4-2-3-5-16(13)14-10-15-12-21(7-6-18(20)23)8-9-24-19(15)17(22)11-14/h2-5,10-11,22H,6-9,12H2,1H3,(H2,20,23)
• InChIKey: GHUQOTYYPFWBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.651296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2643255
• LogD (pH = 7.4): 1.9355351
• Log P: 2.3505812
• Molar Refractivity: 93.8594 cm^3
• Polarizability: 37.377457 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.69
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4