1-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 385909
• Molecular Formular: C23H25FN2O4
• Molecular Mass: 412.4540032
• Monoisotopic Mass: 412.17983551
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H25FN2O4/c1-16(2)26-13-20(30-15-17-8-10-19(24)11-9-17)12-25(14-21(26)27)23(29)22(28)18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3
• InChIKey: YTQSSYOBPSATPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{6-[(4-fluorophenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• Synonyms: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[oxo(phenyl)acetyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.403284
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7311144
• LogD (pH = 7.4): 2.7311144
• Log P: 2.7311144
• Molar Refractivity: 110.3126 cm^3
• Polarizability: 42.29447 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -3.04
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5