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

• ChemBase ID: 653952
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c(cc(o1)CN1C(c2occc2)CCCCC1)c1ncccc1
• Canonical SMILES: C1CCN(C(CC1)c1ccco1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-2-8-18(19-9-6-12-23-19)22(11-5-1)14-15-13-17(21-24-15)16-7-3-4-10-20-16/h3-4,6-7,9-10,12-13,18H,1-2,5,8,11,14H2
• InChIKey: VPLBEPBHLLAHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}azepane
• Synonyms: 2-(2-furyl)-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8024701
• LogD (pH = 7.4): 2.57289
• Log P: 3.5398643
• Molar Refractivity: 91.5722 cm^3
• Polarizability: 36.520794 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.28
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4