3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 678790
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(C(=O)NC)C(N(Cc1c(OC2CCCC2)cccc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccccc1OC1CCCC1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(12-18(21)19-2)20(3)13-15-8-4-7-11-17(15)22-16-9-5-6-10-16/h4,7-8,11,14,16H,5-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: YIXOKLPLRSGJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[[2-(cyclopentyloxy)benzyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.759538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22796139
• LogD (pH = 7.4): 1.5205795
• Log P: 2.6599777
• Molar Refractivity: 89.3988 cm^3
• Polarizability: 35.108788 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7