6-[(3-fluorophenyl)methoxy]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 330963
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C21H29FN4O2/c1-15(2)8-26-10-19(28-13-17-5-4-6-18(22)7-17)9-25(12-21(26)27)11-20-16(3)23-14-24-20/h4-7,14-15,19H,8-13H2,1-3H3,(H,23,24)
• InChIKey: NZTKWXHZUPJANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7462284
• LogD (pH = 7.4): 1.8548176
• Log P: 1.9186815
• Molar Refractivity: 107.0426 cm^3
• Polarizability: 41.120247 Å^3
• Polar Surface Area: 61.46 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: 4.03
• LOG S: -2.28
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6