4-(2,2-dimethylpropanoyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 861890
• Molecular Formular: C21H31FN2O3
• Molecular Mass: 378.4808432
• Monoisotopic Mass: 378.23187108
• SMILES: N1(C(=O)C(C)(C)C)CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H31FN2O3/c1-15(2)10-23-11-17(27-14-16-8-6-7-9-18(16)22)12-24(13-19(23)25)20(26)21(3,4)5/h6-9,15,17H,10-14H2,1-5H3
• InChIKey: WUVAZLXYVGWUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445414
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2877376
• LogD (pH = 7.4): 3.2877378
• Log P: 3.2877378
• Molar Refractivity: 102.9798 cm^3
• Polarizability: 40.003597 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.92
• LOG S: -2.77
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5