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

• ChemBase ID: 848100
• Molecular Formular: C24H25FN4O4
• Molecular Mass: 452.4781032
• Monoisotopic Mass: 452.18598352
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CCc2ccccc2)nonc1C
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C24H25FN4O4/c1-17-23(27-33-26-17)24(31)29-14-21(32-16-19-8-5-9-20(25)12-19)13-28(22(30)15-29)11-10-18-6-3-2-4-7-18/h2-9,12,21H,10-11,13-16H2,1H3
• InChIKey: HTFWYFYYGAUSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430496
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2172728
• LogD (pH = 7.4): 2.2172728
• Log P: 2.2172728
• Molar Refractivity: 120.1614 cm^3
• Polarizability: 44.883377 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.83
• LOG S: -3.73
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7