6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 588746
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(Cc2n[nH]cc2)CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C24H27FN4O2/c25-21-8-4-7-20(13-21)18-31-23-15-28(14-22-9-11-26-27-22)17-24(30)29(16-23)12-10-19-5-2-1-3-6-19/h1-9,11,13,23H,10,12,14-18H2,(H,26,27)
• InChIKey: ZJDUOIXNHUVCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.851715
• LogD (pH = 7.4): 3.1351383
• Log P: 3.1402674
• Molar Refractivity: 118.4074 cm^3
• Polarizability: 45.245064 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -3.29
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8