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

• ChemBase ID: 779087
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)9-26-11-20(29-14-18-6-5-7-19(8-18)28-4)10-25(13-22(26)27)12-21-17(3)23-15-24-21/h5-8,15-16,20H,9-14H2,1-4H3,(H,23,24)
• InChIKey: YPYQASODZNEFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42321327
• LogD (pH = 7.4): 1.5528206
• Log P: 1.6183083
• Molar Refractivity: 113.2894 cm^3
• Polarizability: 43.97021 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -2.04
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6