N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide

• ChemBase ID: 183808
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)NC(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-16(20-15-25-18-11-5-6-12-19(18)26-20)23-21(24)22(13-7-8-14-22)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13-15H2,1H3,(H,23,24)
• InChIKey: SBJMIUMYVKUWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide

Database IDs

• PubChem SID: 164239718
• PubChem CID: 2836294

CALCULATED PROPERTIES

• Acid pKa: 14.259438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3433347
• LogD (pH = 7.4): 4.343335
• Log P: 4.343335
• Molar Refractivity: 99.6952 cm^3
• Polarizability: 39.44138 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds