5-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one

• ChemBase ID: 486567
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1(C(=O)CCC(N(Cc2ccccc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C21H25FN2O/c1-23(15-17-5-3-2-4-6-17)20-11-12-21(25)24(14-13-20)16-18-7-9-19(22)10-8-18/h2-10,20H,11-16H2,1H3
• InChIKey: ZRZNSLWETVYKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
• IUPAC Traditional name: 5-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
• Synonyms: 5-[benzyl(methyl)amino]-1-(4-fluorobenzyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.044812556
• LogD (pH = 7.4): 1.1165006
• Log P: 3.3740864
• Molar Refractivity: 99.1509 cm^3
• Polarizability: 38.14724 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -2.74
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5