3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)methyl]propanamide

• ChemBase ID: 348730
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1c(C)cccc1)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1ccccc1C)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H28N2O2/c1-16-8-9-21-20(12-16)15-24(14-18(3)26-21)11-10-22(25)23-13-19-7-5-4-6-17(19)2/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,25)
• InChIKey: RAFRHJOMKVBJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0537542
• LogD (pH = 7.4): 2.8131187
• Log P: 3.8850667
• Molar Refractivity: 105.7116 cm^3
• Polarizability: 40.874466 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -4.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5