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

• ChemBase ID: 758581
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: N1(C(=O)c2nc(c[nH]2)C)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C25H27FN4O3/c1-18-13-27-24(28-18)25(32)30-15-22(33-17-20-8-5-9-21(26)12-20)14-29(23(31)16-30)11-10-19-6-3-2-4-7-19/h2-9,12-13,22H,10-11,14-17H2,1H3,(H,27,28)
• InChIKey: NJQIBOXHQSFFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4998822
• LogD (pH = 7.4): 2.5015671
• Log P: 2.501652
• Molar Refractivity: 122.5948 cm^3
• Polarizability: 46.525803 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -5.54
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7