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

• ChemBase ID: 456465
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: O1c2c(CN(CC1C)CCCc1ccccc1)cccc2
• Canonical SMILES: CC1CN(CCCc2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H23NO/c1-16-14-20(13-7-10-17-8-3-2-4-9-17)15-18-11-5-6-12-19(18)21-16/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3
• InChIKey: DXPOENDRFICJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3281132
• LogD (pH = 7.4): 2.9764194
• Log P: 4.4597244
• Molar Refractivity: 87.4823 cm^3
• Polarizability: 34.267746 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.96
• LOG S: -3.57
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4