N-{4-[({[2-(butan-2-yloxy)phenyl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase ID: 473891
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(CNC(=O)COc2ccc(NC(=O)CC)cc2)cccc1)OC(CC)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1ccccc1OC(CC)C
• InChI: InChI=1S/C22H28N2O4/c1-4-16(3)28-20-9-7-6-8-17(20)14-23-22(26)15-27-19-12-10-18(11-13-19)24-21(25)5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: QQSMDPVSTOSVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({[2-(butan-2-yloxy)phenyl]methyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC Traditional name: N-{4-[({[2-(sec-butoxy)phenyl]methyl}carbamoyl)methoxy]phenyl}propanamide
• Synonyms: N-(4-{2-[(2-sec-butoxybenzyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5112448
• LogD (pH = 7.4): 3.5112445
• Log P: 3.5112448
• Molar Refractivity: 109.5818 cm^3
• Polarizability: 42.09096 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -5.16
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10