methyl 4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-4-oxobutanoate

• ChemBase ID: 343105
• Molecular Formular: C21H29FN2O5
• Molecular Mass: 408.4637632
• Monoisotopic Mass: 408.20605026
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)OC)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: COC(=O)CCC(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C21H29FN2O5/c1-15(2)10-23-11-18(29-14-16-5-4-6-17(22)9-16)12-24(13-20(23)26)19(25)7-8-21(27)28-3/h4-6,9,15,18H,7-8,10-14H2,1-3H3
• InChIKey: YJYKMRKOWXRKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-4-oxobutanoate
• Synonyms: methyl 4-{6-[(3-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446163
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4589583
• LogD (pH = 7.4): 1.4589583
• Log P: 1.4589583
• Molar Refractivity: 104.9398 cm^3
• Polarizability: 40.844006 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -2.83
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7