1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase ID: 357344
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(nc(c(o1)C)CN1CCCNCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCNCCC1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-14(2)18(23-4)7-6-16(13)19-21-17(15(3)24-19)12-22-10-5-8-20-9-11-22/h6-7,20H,5,8-12H2,1-4H3
• InChIKey: AAKJOBUIMOPLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• Synonyms: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2729586
• LogD (pH = 7.4): 0.020673689
• Log P: 2.5555403
• Molar Refractivity: 107.2056 cm^3
• Polarizability: 37.76825 Å^3
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -3.48
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 4