N-{3-[benzyl(2-carbamoylethyl)carbamoyl]phenyl}pentanamide

• ChemBase ID: 682803
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C22H27N3O3/c1-2-3-12-21(27)24-19-11-7-10-18(15-19)22(28)25(14-13-20(23)26)16-17-8-5-4-6-9-17/h4-11,15H,2-3,12-14,16H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: GSHVRPRMTMAFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[benzyl(2-carbamoylethyl)carbamoyl]phenyl}pentanamide
• IUPAC Traditional name: N-{3-[benzyl(2-carbamoylethyl)carbamoyl]phenyl}pentanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-3-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7311482
• LogD (pH = 7.4): 2.7311482
• Log P: 2.7311482
• Molar Refractivity: 110.8405 cm^3
• Polarizability: 41.729572 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.67
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 10