4-(2,5-dimethylbenzoyl)-2-(3-phenylpropyl)morpholine

• ChemBase ID: 588417
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C(=O)(N1CC(OCC1)CCCc1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCOC(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H27NO2/c1-17-11-12-18(2)21(15-17)22(24)23-13-14-25-20(16-23)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,20H,6,9-10,13-14,16H2,1-2H3
• InChIKey: AZGGNMJRUSXJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylbenzoyl)-2-(3-phenylpropyl)morpholine
• IUPAC Traditional name: 4-(2,5-dimethylbenzoyl)-2-(3-phenylpropyl)morpholine
• Synonyms: 4-(2,5-dimethylbenzoyl)-2-(3-phenylpropyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0416193
• LogD (pH = 7.4): 5.0416193
• Log P: 5.0416193
• Molar Refractivity: 102.3265 cm^3
• Polarizability: 39.07398 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.81
• LOG S: -4.91
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5