3-[benzyl({[3-(cyclopentyloxy)phenyl]carbamoyl})amino]propanamide

• ChemBase ID: 674937
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: NC(=O)CCN(C(=O)Nc1cccc(c1)OC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c23-21(26)13-14-25(16-17-7-2-1-3-8-17)22(27)24-18-9-6-12-20(15-18)28-19-10-4-5-11-19/h1-3,6-9,12,15,19H,4-5,10-11,13-14,16H2,(H2,23,26)(H,24,27)
• InChIKey: BQSRCCMOMXKKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl({[3-(cyclopentyloxy)phenyl]carbamoyl})amino]propanamide
• IUPAC Traditional name: 3-[benzyl({[3-(cyclopentyloxy)phenyl]carbamoyl})amino]propanamide
• Synonyms: N~3~-benzyl-N~3~-({[3-(cyclopentyloxy)phenyl]amino}carbonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.15432
• LogD (pH = 7.4): 3.1543188
• Log P: 3.15432
• Molar Refractivity: 109.4863 cm^3
• Polarizability: 41.822567 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -5.09
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8