methyl 2-{[2-(furan-2-yl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 757099
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(nc(oc1)CN1C(c2occc2)CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C16H20N2O4/c1-20-16(19)12-11-22-15(17-12)10-18-8-4-2-3-6-13(18)14-7-5-9-21-14/h5,7,9,11,13H,2-4,6,8,10H2,1H3
• InChIKey: GOWGXJOGTYCSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(furan-2-yl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[2-(furan-2-yl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[2-(2-furyl)-1-azepanyl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1239028
• LogD (pH = 7.4): 2.3577096
• Log P: 2.2584493
• Molar Refractivity: 79.7071 cm^3
• Polarizability: 30.92832 Å^3
• Polar Surface Area: 68.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.3
• LOG S: -2.38
• Polar Surface Area: 68.71 Å^2
• Rotatable Bonds: 5