N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N,2-dicyclopentylacetamide

• ChemBase ID: 568322
• Molecular Formular: C27H33NO4
• Molecular Mass: 435.55522
• Monoisotopic Mass: 435.24095854
• SMILES: C(=O)(N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)C1CCCC1)CC1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2)CC1CCCC1
• InChI: InChI=1S/C27H33NO4/c29-27(16-20-6-1-2-7-20)28(23-9-3-4-10-23)17-21-8-5-11-24(14-21)30-18-22-12-13-25-26(15-22)32-19-31-25/h5,8,11-15,20,23H,1-4,6-7,9-10,16-19H2
• InChIKey: PJYFAQOJOQSTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N,2-dicyclopentylacetamide
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N,2-dicyclopentylacetamide
• Synonyms: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N,2-dicyclopentylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5438075
• LogD (pH = 7.4): 5.543809
• Log P: 5.543809
• Molar Refractivity: 123.3041 cm^3
• Polarizability: 48.585087 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.78
• LOG S: -6.14
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8