6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1,2-oxazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 503412
• Molecular Formular: C21H26FN3O4
• Molecular Mass: 403.4472432
• Monoisotopic Mass: 403.19073455
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)noc(c1)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C21H26FN3O4/c1-14(2)9-24-10-17(28-13-16-6-4-5-7-18(16)22)11-25(12-20(24)26)21(27)19-8-15(3)29-23-19/h4-8,14,17H,9-13H2,1-3H3
• InChIKey: NEPLDRMVULEVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1,2-oxazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-4-(5-methyl-1,2-oxazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(5-methyl-3-isoxazolyl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.43127
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.292333
• LogD (pH = 7.4): 2.292333
• Log P: 2.292333
• Molar Refractivity: 106.1676 cm^3
• Polarizability: 39.85606 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -3.36
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5