4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol

• ChemBase ID: 527245
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: c1(occc1)c1ccc(CN2CCC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C20H28N2O2/c1-21(2)16-20(23)10-4-12-22(13-11-20)15-17-6-8-18(9-7-17)19-5-3-14-24-19/h3,5-9,14,23H,4,10-13,15-16H2,1-2H3
• InChIKey: GPAPYYIPRUMVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[4-(2-furyl)benzyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.4054 cm^3
• Polarizability: 39.546154 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.370428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0568094
• LogD (pH = 7.4): -1.159374
• Log P: 2.39995

供应商提供(Chembridge)

• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.64