1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azepane

• ChemBase ID: 364982
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-14-17(13-20-11-5-3-4-6-12-20)19-18(22-14)15-7-9-16(21-2)10-8-15/h7-10H,3-6,11-13H2,1-2H3
• InChIKey: XPTDKTQZNJCLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44884586
• LogD (pH = 7.4): 2.2048788
• Log P: 3.299601
• Molar Refractivity: 98.2454 cm^3
• Polarizability: 34.55532 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -2.91
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3