N-(3-aminopropyl)-3-(2-chlorophenyl)-3-phenylpropanamide

• ChemBase ID: 754484
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: C(c1c(Cl)cccc1)(CC(=O)NCCCN)c1ccccc1
• Canonical SMILES: NCCCNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C18H21ClN2O/c19-17-10-5-4-9-15(17)16(14-7-2-1-3-8-14)13-18(22)21-12-6-11-20/h1-5,7-10,16H,6,11-13,20H2,(H,21,22)
• InChIKey: XFHKUIUDWIITDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-3-(2-chlorophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(3-aminopropyl)-3-(2-chlorophenyl)-3-phenylpropanamide
• Synonyms: N-(3-aminopropyl)-3-(2-chlorophenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24839544
• LogD (pH = 7.4): 0.47569227
• Log P: 2.76014
• Molar Refractivity: 90.9491 cm^3
• Polarizability: 35.57134 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -3.95
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7