N-({2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}methyl)propanamide

• ChemBase ID: 819645
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(N1CCCC1)c1cc(c2c(CNC(=O)CC)cccc2)ccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N2O2/c1-2-20(24)22-15-18-8-3-4-11-19(18)16-9-7-10-17(14-16)21(25)23-12-5-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24)
• InChIKey: KJNOKDXSQDZINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}methyl)propanamide
• IUPAC Traditional name: N-({2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}methyl)propanamide
• Synonyms: N-{[3'-(pyrrolidin-1-ylcarbonyl)biphenyl-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.530469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9694118
• LogD (pH = 7.4): 2.9694118
• Log P: 2.9694118
• Molar Refractivity: 100.1511 cm^3
• Polarizability: 39.338284 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -3.1
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5