2-methyl-4-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 485679
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(c1ccccc1)C
• Canonical SMILES: CC1CN(CC(c2ccccc2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H23NO/c1-15(17-8-4-3-5-9-17)12-20-13-16(2)21-19-11-7-6-10-18(19)14-20/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: OCQBWRNBWRFFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-methyl-4-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.3529 cm^3
• Polarizability: 34.26607 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0641696
• LogD (pH = 7.4): 2.5097473
• Log P: 4.3801284

供应商提供(Chembridge)

• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 4.98
• LOG S: -3.54