N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide

• ChemBase ID: 227708
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: n1(C2(CC(=O)NCC3(c4ccc(cc4)OC)CCOCC3)CCCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CC1(CCCCC1)n1cccc1
• InChI: InChI=1S/C25H34N2O3/c1-29-22-9-7-21(8-10-22)24(13-17-30-18-14-24)20-26-23(28)19-25(11-3-2-4-12-25)27-15-5-6-16-27/h5-10,15-16H,2-4,11-14,17-20H2,1H3,(H,26,28)
• InChIKey: QJYWGIBXMQMVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[1-(pyrrol-1-yl)cyclohexyl]acetamide

Database IDs

• PubChem SID: 164283618
• PubChem CID: 71754831

CALCULATED PROPERTIES

• Acid pKa: 15.847694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9074938
• LogD (pH = 7.4): 3.907495
• Log P: 3.907495
• Molar Refractivity: 118.37 cm^3
• Polarizability: 46.370438 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds