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

• ChemBase ID: 627870
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CCc2ccccc2)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C25H27FN4O3/c1-28-23(10-12-27-28)25(32)30-16-22(33-18-20-8-5-9-21(26)14-20)15-29(24(31)17-30)13-11-19-6-3-2-4-7-19/h2-10,12,14,22H,11,13,15-18H2,1H3
• InChIKey: BVLBEHRSUAWYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430878
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4590535
• LogD (pH = 7.4): 2.459068
• Log P: 2.4590683
• Molar Refractivity: 134.3522 cm^3
• Polarizability: 46.51187 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -4.91
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7