1-[4-(4-fluorophenyl)benzoyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase ID: 579617
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOC)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: COCCN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-15-14-23-12-13-24(11-10-20(23)25)21(26)18-4-2-16(3-5-18)17-6-8-19(22)9-7-17/h2-9H,10-15H2,1H3
• InChIKey: PLHWAILDTUHTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)benzoyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)benzoyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1980705
• LogD (pH = 7.4): 2.1980708
• Log P: 2.1980708
• Molar Refractivity: 101.7565 cm^3
• Polarizability: 39.657845 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.82
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4