N-[3-({[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 453600
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)24-20-8-5-9-21(14-20)25-22(28)23-12-10-19-11-13-26(16-19)15-18-6-3-2-4-7-18/h2-9,14,19H,10-13,15-16H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: LTLFNPKEAFYHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[2-(1-benzylpyrrolidin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{3-[({[2-(1-benzylpyrrolidin-3-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8398242
• LogD (pH = 7.4): 0.42844078
• Log P: 2.550677
• Molar Refractivity: 114.2391 cm^3
• Polarizability: 42.66177 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.62
• LOG S: -4.21
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7