4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 864240
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: N1(C(=O)CN(C(=O)C)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)C)C
• InChI: InChI=1S/C18H25FN2O3/c1-13(2)8-21-10-17(9-20(14(3)22)11-18(21)23)24-12-15-5-4-6-16(19)7-15/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: OGZWSJWOFKDYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 4-acetyl-6-[(3-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446556
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4882015
• LogD (pH = 7.4): 1.4882015
• Log P: 1.4882015
• Molar Refractivity: 89.2774 cm^3
• Polarizability: 34.501244 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: 3.69
• LOG S: -1.75
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4