4-[5-(methoxymethyl)furan-2-carbonyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase ID: 523568
• Molecular Formular: C23H27F3N2O6
• Molecular Mass: 484.4654896
• Monoisotopic Mass: 484.18212125
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H27F3N2O6/c1-15(2)28-11-19(32-13-16-4-6-17(7-5-16)34-23(24,25)26)10-27(12-21(28)29)22(30)20-9-8-18(33-20)14-31-3/h4-9,15,19H,10-14H2,1-3H3
• InChIKey: RNSSPHHUJRKZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC Traditional name: 1-isopropyl-4-[5-(methoxymethyl)furan-2-carbonyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• Synonyms: 1-isopropyl-4-[5-(methoxymethyl)-2-furoyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404902
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.01589
• LogD (pH = 7.4): 3.01589
• Log P: 3.01589
• Molar Refractivity: 112.0605 cm^3
• Polarizability: 43.7154 Å^3
• Polar Surface Area: 81.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -3.57
• Polar Surface Area: 81.45 Å^2
• Rotatable Bonds: 6