3-(morpholin-4-yl)-N-(1-phenylbutyl)benzamide

• ChemBase ID: 616011
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(NC(c1ccccc1)CCC)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H26N2O2/c1-2-7-20(17-8-4-3-5-9-17)22-21(24)18-10-6-11-19(16-18)23-12-14-25-15-13-23/h3-6,8-11,16,20H,2,7,12-15H2,1H3,(H,22,24)
• InChIKey: NEZZGBAFWROWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-N-(1-phenylbutyl)benzamide
• IUPAC Traditional name: 3-(morpholin-4-yl)-N-(1-phenylbutyl)benzamide
• Synonyms: 3-(4-morpholinyl)-N-(1-phenylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0452423
• LogD (pH = 7.4): 4.0452447
• Log P: 4.0452447
• Molar Refractivity: 101.6926 cm^3
• Polarizability: 38.590668 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.21
• LOG S: -4.86
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4