6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 320361
• Molecular Formular: C25H29FN2O5
• Molecular Mass: 456.5065632
• Monoisotopic Mass: 456.20605026
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)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)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C25H29FN2O5/c1-17(2)28-14-21(32-16-18-5-7-19(26)8-6-18)13-27(15-23(28)29)24(30)22-10-9-20(33-22)11-12-25(3,4)31/h5-10,17,21,31H,13-16H2,1-4H3
• InChIKey: MBQQLKLKLWROFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-isopropyl-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-1-isopropyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2553494
• LogD (pH = 7.4): 2.2553492
• Log P: 2.2553494
• Molar Refractivity: 119.1443 cm^3
• Polarizability: 45.831703 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -5.31
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6