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

• ChemBase ID: 573955
• Molecular Formular: C20H29FN2O3S
• Molecular Mass: 396.5192632
• Monoisotopic Mass: 396.18829202
• SMILES: N1(C(=O)CN(C(=O)CCSC)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CSCCC(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C20H29FN2O3S/c1-15(2)10-22-11-17(26-14-16-6-4-5-7-18(16)21)12-23(13-20(22)25)19(24)8-9-27-3/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: YNLXKVZIMVCYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5463448
• LogD (pH = 7.4): 2.5463448
• Log P: 2.5463448
• Molar Refractivity: 106.3586 cm^3
• Polarizability: 41.233475 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -3.07
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6