N-(4-{[(3-phenylpropyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase ID: 701919
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(Nc1ccc(CC(=O)NCCCc2ccccc2)cc1)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-7-20(24)23-19-13-11-18(12-14-19)16-21(25)22-15-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,2,6-7,10,15-16H2,1H3,(H,22,25)(H,23,24)
• InChIKey: WRIPHWOWNZIVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3-phenylpropyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC Traditional name: N-(4-{[(3-phenylpropyl)carbamoyl]methyl}phenyl)butanamide
• Synonyms: N-(4-{2-oxo-2-[(3-phenylpropyl)amino]ethyl}phenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8682454
• LogD (pH = 7.4): 3.8682454
• Log P: 3.8682454
• Molar Refractivity: 102.144 cm^3
• Polarizability: 38.907322 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.24
• LOG S: -4.44
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9