4-[(2-fluorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one

• ChemBase ID: 534809
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)CCN(CC1)C/C=C/c1c(OC)cccc1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(C(=O)CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-11-5-3-7-18(21)9-6-13-24-14-12-22(26)25(16-15-24)17-19-8-2-4-10-20(19)23/h2-11H,12-17H2,1H3/b9-6+
• InChIKey: ZGJWBPIKJHNHHS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
• Synonyms: 4-(2-fluorobenzyl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0335896
• LogD (pH = 7.4): 3.3058143
• Log P: 3.4179428
• Molar Refractivity: 106.6421 cm^3
• Polarizability: 40.498764 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -2.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5