4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 744128
• Molecular Formular: C24H33FN4O3
• Molecular Mass: 444.5422232
• Monoisotopic Mass: 444.25366916
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H33FN4O3/c1-4-22-26-10-12-27(22)11-9-23(30)29-15-20(14-28(13-18(2)3)24(31)16-29)32-17-19-7-5-6-8-21(19)25/h5-8,10,12,18,20H,4,9,11,13-17H2,1-3H3
• InChIKey: LBXXFRUEWNLMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-[(2-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446135
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3346407
• LogD (pH = 7.4): 2.1316557
• Log P: 2.3285956
• Molar Refractivity: 120.3948 cm^3
• Polarizability: 46.348568 Å^3
• Polar Surface Area: 67.67 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: 4.71
• LOG S: -4.0
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7