4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane

• ChemBase ID: 486439
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1cn(cc1)CCCOc1ccc(CN2CC(OCCC2)C)cc1
• Canonical SMILES: CC1OCCCN(C1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C19H27N3O2/c1-17-14-22(10-3-12-23-17)15-18-4-6-19(7-5-18)24-13-2-9-21-11-8-20-16-21/h4-8,11,16-17H,2-3,9-10,12-15H2,1H3
• InChIKey: HARVWTBMMASPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane
• IUPAC Traditional name: 4-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-2-methyl-1,4-oxazepane
• Synonyms: 4-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-2-methyl-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3910731
• LogD (pH = 7.4): 0.8309992
• Log P: 1.9818922
• Molar Refractivity: 96.2285 cm^3
• Polarizability: 37.234634 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -2.93
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7