4-[5-(2-chlorophenyl)furan-2-carbonyl]-1,4-oxazepane

• ChemBase ID: 668057
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCOCCC1
• InChI: InChI=1S/C16H16ClNO3/c17-13-5-2-1-4-12(13)14-6-7-15(21-14)16(19)18-8-3-10-20-11-9-18/h1-2,4-7H,3,8-11H2
• InChIKey: VQXSAUHWKUHADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-chlorophenyl)furan-2-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[5-(2-chlorophenyl)furan-2-carbonyl]-1,4-oxazepane
• Synonyms: 4-[5-(2-chlorophenyl)-2-furoyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3442154
• LogD (pH = 7.4): 2.3442154
• Log P: 2.3442154
• Molar Refractivity: 81.0791 cm^3
• Polarizability: 32.038742 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -3.69
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2