6-[(2-fluorophenyl)methoxy]-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 434907
• Molecular Formular: C24H30FN5O3S
• Molecular Mass: 487.5901032
• Monoisotopic Mass: 487.20533907
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C24H30FN5O3S/c1-17(2)10-30-13-20(32-15-18-6-4-5-7-21(18)25)12-29(14-22(30)31)11-19-8-9-23(33-19)34-24-27-26-16-28(24)3/h4-9,16-17,20H,10-15H2,1-3H3
• InChIKey: VGGOSJMYSAKJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6095345
• LogD (pH = 7.4): 3.139628
• Log P: 3.1530716
• Molar Refractivity: 131.4881 cm^3
• Polarizability: 49.805737 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.4
• LOG S: -4.07
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 8