6-[(4-fluorophenyl)methoxy]-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 420625
• Molecular Formular: C25H29FN4O4
• Molecular Mass: 468.5205632
• Monoisotopic Mass: 468.21728365
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)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)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C25H29FN4O4/c1-17(2)30-14-22(34-16-18-6-8-20(26)9-7-18)13-28(15-23(30)31)24(32)19-4-3-5-21(12-19)29-11-10-27-25(29)33/h3-9,12,17,22H,10-11,13-16H2,1-2H3,(H,27,33)
• InChIKey: RPLHKNGSVULXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[3-(2-oxo-1-imidazolidinyl)benzoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6918377
• LogD (pH = 7.4): 1.6918378
• Log P: 1.6918378
• Molar Refractivity: 124.9544 cm^3
• Polarizability: 47.347507 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.0
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5