methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate

• ChemBase ID: 429485
• Molecular Formular: C22H31FN2O5
• Molecular Mass: 422.4903432
• Monoisotopic Mass: 422.22170032
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C22H31FN2O5/c1-16(2)11-24-12-18(30-15-17-7-4-5-8-19(17)23)13-25(14-21(24)27)20(26)9-6-10-22(28)29-3/h4-5,7-8,16,18H,6,9-15H2,1-3H3
• InChIKey: ONCNGCYUZKFPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{6-[(2-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.5408 cm^3
• Polarizability: 42.673355 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 19.44617
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9035269
• LogD (pH = 7.4): 1.9035269
• Log P: 1.9035269

供应商提供(Chembridge)

• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -3.28